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Author |
Abreu, Y.; Cruz, C.M.; Pinera, I.; Leyva, A.; Cabal, A.E.; van Espen, P.; Van Remortel, N. |
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Title |
Hyperfine electric parameters calculation in Si samples implanted with 57Mn\rightarrow57Fe |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
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Volume |
445 |
Issue |
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Pages |
1-4 |
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Keywords |
A1 Journal article; Particle Physics Group; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Nowadays the electronic structure calculations allow the study of complex systems determining the hyperfine parameters measured at a probe atom, including the presence of crystalline defects. The hyperfine electric parameters have been measured by Mossbauer spectroscopy in silicon materials implanted with Mn-57 ->,Fe-57 ions, observing four main contributions to the spectra. Nevertheless, some ambiguities still remain in the Fe-57 Mossbauer spectra interpretation in this case, regarding the damage configurations and its evolution with annealing. In the present work several implantation environments are evaluated and the Fe-57 hyperfine parameters are calculated. The observed correlation among the studied local environments and the experimental observations is presented, and a tentative microscopic description of the behavior and thermal evolution of the characteristic defects local environments of the probe atoms concerning the location of vacancies and interstitial Si in the neighborhood of Fe-57 ions in substitutional and interstitial sites is proposed. (C) 2014 Elsevier B.V. All rights reserved |
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Wos |
000336478700001 |
Publication Date |
2014-03-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4526; 1873-2135 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:117697 |
Serial |
8046 |
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Permanent link to this record |
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Author |
Croitoru, M.D.; Zachmann, M.; Vagov, A.; Axt, V.M.; Shanenko, A.A.; Kettmann, P.; Papenkort, T.; Kuhn, T. |
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Title |
Coherent dynamics of confinement-induced multiband superconductors |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
503 |
Issue |
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Pages |
183-186 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the coherent dynamics of pairing in a nanoscale superconductor, that is intrinsically multiband, after an external perturbation in the non-adiabatic regime. The description of the dynamics of the pairing order is within the density-matrix approach based on the BCS model and the Bogoliubov-de Gennes equations. We find that for certain resonant wire widths the superconducting order parameter exhibits two oscillatory frequencies which are determined by the long-time asymptotic values of the subgaps. This in turn leads to a pronounced beating phenomenon. (C) 2014 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000340070600040 |
Publication Date |
2014-04-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
1 |
Open Access |
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Notes |
; M.D.C. acknowledges the support from the Back to Belgium Grant of the federal Science Policy (BELSPO). ; |
Approved |
Most recent IF: 1.404; 2014 IF: 0.942 |
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Call Number |
UA @ lucian @ c:irua:118745 |
Serial |
378 |
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Permanent link to this record |
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Author |
Piña, J.C.; de Souza Silva, C.C.; Milošević, M.V. |
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Title |
Optimizing mesoscopic two-band superconductors for observation of fractional vortex states |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
503 |
Issue |
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Pages |
48-51 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the two-component Ginzburg-Landau model, we investigate the effect of sample size and magnitude and homogeneity of external magnetic field on the stability of fractional vortex states in a mesoscopic two-band superconducting disk. We found that each fractional state has a preferable sample size, for which the range of applied field in which the state is stable is pronouncedly large. Vice versa, there exists an optimal magnitude of applied field for which a large range of possible sample radii will support the considered fractional state. Finally, we show that the stability of fractional states can be enhanced even further by magnetic nanostructuring of the sample, i.e. by suitably chosen geometrical parameters and magnetic moment of a ferromagnetic dot placed on top of the superconducting disk. (C) 2014 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000340070600010 |
Publication Date |
2014-05-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
5 |
Open Access |
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Notes |
; This work was supported by the Brazilian science agencies CNPq and FACEPE, Grant APQ-2017-1.05/12. MVM acknowledges support from the CAPES-PVE program. ; |
Approved |
Most recent IF: 1.404; 2014 IF: 0.942 |
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Call Number |
UA @ lucian @ c:irua:118743 |
Serial |
2494 |
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Permanent link to this record |
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Author |
Çakir, D.; Sahin, H.; Peeters, F.M. |
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Title |
Doping of rhenium disulfide monolayers : a systematic first principles study |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
31 |
Pages |
16771-16779 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000340075700048 |
Publication Date |
2014-07-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
58 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:118742 |
Serial |
752 |
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Permanent link to this record |
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Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
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Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000341064800041 |
Publication Date |
2014-07-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
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Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
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Permanent link to this record |
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Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
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Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000343072800042 |
Publication Date |
2014-09-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
43 |
Open Access |
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Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
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Permanent link to this record |
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Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000329926700040 |
Publication Date |
2013-12-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
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Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
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Permanent link to this record |
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Author |
Brito, B.G.A.; Hai, G.-Q.; Teixeira Rabelo, J.N.; Cândido, L. |
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Title |
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 – (M = Li, Na, K, Rb, Cu, Ag and Au) |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
18 |
Pages |
8639-8645 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000334602900052 |
Publication Date |
2014-03-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
10 |
Open Access |
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Notes |
; This research was supported by CNPq, FAPESP and FAPEG (Brazil). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:117247 |
Serial |
2781 |
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Permanent link to this record |
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Author |
Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
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Title |
First-principles material modeling of solid-state electrolytes with the spinel structure |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000332395700048 |
Publication Date |
2014-02-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:128893 |
Serial |
4520 |
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Permanent link to this record |
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Author |
Guzzinati, G.; Clark, L.; Béché, A.; Verbeeck, J. |
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Title |
Measuring the orbital angular momentum of electron beams |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
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Volume |
89 |
Issue |
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Pages |
025803 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The recent demonstration of electron vortex beams has opened up the new possibility of studying orbital angular momentum (OAM) in the interaction between electron beams and matter. To this aim, methods to analyze the OAM of an electron beam are fundamentally important and a necessary next step. We demonstrate the measurement of electron beam OAM through a variety of techniques. The use of forked holographic masks, diffraction from geometric apertures, and diffraction from a knife edge and the application of an astigmatic lens are all experimentally demonstrated. The viability and limitations of each are discussed with supporting numerical simulations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000332224100014 |
Publication Date |
2014-02-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1050-2947;1094-1622; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
42 |
Open Access |
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Notes |
Vortex; FP7; Countatoms; ESTEEM2; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 2.925; 2014 IF: 2.808 |
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Call Number |
UA @ lucian @ c:irua:114577UA @ admin @ c:irua:114577 |
Serial |
1972 |
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Permanent link to this record |
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Author |
Clark, L.; Béché, A.; Guzzinati, G.; Verbeeck, J. |
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Title |
Quantitative measurement of orbital angular momentum in electron microscopy |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
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Volume |
89 |
Issue |
5 |
Pages |
053818 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Electron vortex beams have been predicted to enable atomic scale magnetic information measurement, via transfer of orbital angular momentum. Research so far has focused on developing production techniques and applications of these beams. However, methods to measure the outgoing orbital angular momentum distribution are also a crucial requirement towards this goal. Here, we use a method to obtain the orbital angular momentum decomposition of an electron beam, using a multipinhole interferometer. We demonstrate both its ability to accurately measure orbital angular momentum distribution, and its experimental limitations when used in a transmission electron microscope. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000335826300012 |
Publication Date |
2014-05-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1050-2947;1094-1622; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
23 |
Open Access |
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Notes |
7th Framework Program (FP7); ERC Starting Grant No. 278510- VORTEX 7th Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). 7th Framework Program (FP7), ERC Grant No. 246791- COUNTATOMS. SP – 053818-1; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 2.925; 2014 IF: 2.808 |
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Call Number |
UA @ lucian @ c:irua:117093UA @ admin @ c:irua:117093 |
Serial |
2758 |
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Permanent link to this record |
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Author |
Van Boxem, R.; Partoens, B.; Verbeeck, J. |
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Title |
Rutherford scattering of electron vortices |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
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Volume |
89 |
Issue |
3 |
Pages |
032715-32719 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
By considering a cylindrically symmetric generalization of a plane wave, the first-order Born approximation of screened Coulomb scattering unfolds two new dimensions in the scattering problem: transverse momentum and orbital angular momentum of the incoming beam. In this paper, the elastic Coulomb scattering amplitude is calculated analytically for incoming Bessel beams. This reveals novel features occurring for wide-angle scattering and quantitative insights for small-angle vortex scattering. The result successfully generalizes the well-known Rutherford formula, incorporating transverse and orbital angular momentum into the formalism. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000333690500008 |
Publication Date |
2014-03-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1050-2947;1094-1622; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
34 |
Open Access |
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Notes |
312483-Esteem2; N246791 – Countatoms; 278510 Vortex; esteem2jra1; esteem2jra3 ECASJO_; |
Approved |
Most recent IF: 2.925; 2014 IF: 2.808 |
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Call Number |
UA @ lucian @ c:irua:115562UA @ admin @ c:irua:115562 |
Serial |
2936 |
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Permanent link to this record |
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Author |
García, J.H.; Uchoa, B.; Covaci, L.; Rappoport, T.G. |
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Title |
Adatoms and Anderson localization in graphene |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
8 |
Pages |
085425 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We address the nature of the disordered state that results from the adsorption of adatoms in graphene. For adatoms that sit at the center of the honeycomb plaquette, as in the case of most transition metals, we show that the ones that form a zero-energy resonant state lead to Anderson localization in the vicinity of the Dirac point. Among those, we show that there is a symmetry class of adatoms where Anderson localization is suppressed, leading to an exotic metallic state with large and rare charge droplets, that localizes only at the Dirac point. We identify the experimental conditions for the observation of the Anderson transition for adatoms in graphene. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000341238600004 |
Publication Date |
2014-08-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
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Notes |
; We acknowledge F. Guinea, K. Mullen, A. H. Castro Neto, and E. Mucciolo for discussions. B. U. acknowledges the University of Oklahoma for financial support and NSF Grant No. DMR-1352604 for partial support. T.G.R. and J.H.G acknowledge Brazilian agencies CNPq, FAPERJ, and “INCT de nanoestruturas de carbono” for financial support. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:119258 |
Serial |
57 |
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Permanent link to this record |
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Author |
Prodi, A.; Daoud-Aladine, A.; Gozzo, F.; Schmitt, B.; Lebedev, O.; Van Tendeloo, G.; Gilioli, E.; Bolzoni, F.; Aruga-Katori, H.; Takagi, H.; Marezio, M.; Gauzzi, A.; |
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Title |
Commensurate structural modulation in the charge- and orbitally ordered phase of the quadruple perovskite (NaMn3)Mn4O12 |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
18 |
Pages |
180101 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
By means of synchrotron x-ray and electron diffraction, we studied the structural changes at the charge order transition T-CO = 176 K in the mixed-valence quadruple perovskite (NaMn3)Mn4O12. Below T-CO we find satellite peaks indicating a commensurate structural modulation with the same propagation vector q = ( 1/2,0,-1/2) of the CE magnetic structure that orders at low temperatures, similarly to the case of simple perovskites such as La0.5Ca0.5MnO3. In the present case, the modulated structure, together with the observation of a large entropy change at T-CO, gives evidence of a rare case of full Mn3+/Mn4+ charge and orbital order, consistent with the Goodenough-Kanamori model. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000344915100001 |
Publication Date |
2014-11-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:122097 |
Serial |
406 |
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Permanent link to this record |
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Author |
Vagov, A.; Glaessl, M.; Croitoru, M.D.; Axt, V.M.; Kuhn, T. |
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Title |
Competition between pure dephasing and photon losses in the dynamics of a dot-cavity system |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
7 |
Pages |
075309 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We demonstrate that in quantum-dot cavity systems, the interplay between acoustic phonons and photon losses introduces novel features and characteristic dependencies in the system dynamics. In particular, the combined action of both dephasing mechanisms strongly affects the transition from the weak-to the strong-coupling regime as well as the shape of the spectral triplet that represents the quantum-dot occupation in Fourier space. The width of the central peak in the triplet is expected to decrease with rising temperature, while the widths and heights of the side peaks depend nonmonotonically on the dot-cavity coupling. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000341258700002 |
Publication Date |
2014-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
11 |
Open Access |
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Notes |
; We acknowledge fruitful discussions with A. Nazir which helped us to more clearly formulate the relation between our phenomenological approach and the microscopic theory. M.D.C. further acknowledges Alexander von Humboldt and BELSPO grants for support. Financial support from the Deutsche Forschungsgemeinschaft (Grant No. AX 17/7-1) is also gratefully acknowledged. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:119257 |
Serial |
437 |
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Permanent link to this record |
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Author |
Çakir, D.; Peeters, F.M. |
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Title |
Dependence of the electronic and transport properties of metal-MoSe2 interfaces on contact structures |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
89 |
Issue |
24 |
Pages |
245403 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Transition metal dichalcogenides (TMDs) are considered as promising candidates for next generation of electronic and optoelectronic devices. To make use of these materials, for instance in field effect transistor applications, it is mandatory to know the detailed properties of contacts of such TMDs with metal electrodes. Here, we investigate the role of the contact structure on the electronic and transport properties of metal-MoSe2 interfaces. Two different contact types, namely face and edge contacts, are studied. We consider both low (Sc) and high (Au) work function metals in order to thoroughly elucidate the role of the metal work function and the type of metal. First principles plane wave calculations and transport calculations based on nonequilibrium Green's function formalism reveal that the contact type has a large impact on the electronic and transport properties of metal-MoSe2 interfaces. For the Sc electrode, the Schottky barrier heights are around 0.25 eV for face contact and bigger than 0.6 eV for edge contact. For the Au case, we calculate very similar barrier heights for both contact types with an average value of 0.5 eV. Furthermore, while the face contact is found to be highly advantageous as compared to the edge contact for the Sc electrode, the latter contact becomes a better choice for the Au electrode. Our findings provide guidelines for the fabrication of TMD-based devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000336917700004 |
Publication Date |
2014-06-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
39 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. D. C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:117750 |
Serial |
644 |
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Permanent link to this record |
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Author |
Berdiyorov, G.; Harrabi, K.; Oktasendra, F.; Gasmi, K.; Mansour, A.I.; Maneval, J.P.; Peeters, F.M. |
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Title |
Dynamics of current-driven phase-slip centers in superconducting strips |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
5 |
Pages |
054506 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Phase-slip centers/lines and hot spots are the main mechanisms for dissipation in current-carrying superconducting thin films. The pulsed-current method has recently been shown to be an effective tool in studying the dynamics of phase-slip centers and their evolution to hot spots. We use the time-dependent Ginzburg-Landau theory in the study of the dynamics of the superconducting condensate in superconducting strips under external current and zero external magnetic field. We show that both the flux-flow state (i.e., slow-moving vortices) and the phase-slip line state (i.e., fast-moving vortices) are dynamically stable dissipative units with temperature smaller than the critical one, whereas hot spots, which are localized normal regions where the local temperature exceeds the critical value, expand in time, resulting ultimately in a complete destruction of the condensate. The response time of the system to abrupt switching on of the overcritical current decreases with increasing both the value of the current (at all temperatures) and temperature (for a given value of the applied current). Our results are in good qualitative agreement with experiments we have conducted on Nb thin strips. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000344656700003 |
Publication Date |
2014-08-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
42 |
Open Access |
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Notes |
; This work was supported by EU Marie Curie Project No. 253057, the Flemish Science Foundation (FWO-Vl), and King Fahd University of Petroleum and Minerals, Saudi Arabia, under the IN131034 DSR project. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:121229 |
Serial |
775 |
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Permanent link to this record |
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Author |
Govaerts, K.; Park, K.; De Beule, C.; Partoens, B.; Lamoen, D. |
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Title |
Effect of Bi bilayers on the topological states of Bi2Se3 : a first-principles study |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
15 |
Pages |
155124 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Bi2Se3 is a three-dimensional topological insulator which has been extensively studied because it has a single Dirac cone on the surface, inside a relatively large bulk band gap. However, the effect of two-dimensional topological insulator Bi bilayers on the properties of Bi2Se3 and vice versa, has not been explored much. Bi bilayers are often present between the quintuple layers of Bi2Se3, since (Bi2)n(Bi2Se3)m form stable ground-state structures. Moreover, Bi2Se3 is a good substrate for growing ultrathin Bi bilayers. By first-principles techniques, we first show that there is no preferable surface termination by either Bi or Se. Next, we investigate the electronic structure of Bi bilayers on top of, or inside a Bi2Se3 slab. If the Bi bilayers are on top, we observe a charge transfer to the quintuple layers that increases the binding energy of the surface Dirac cones. The extra states, originating from the Bi bilayers, were declared to form a topological Dirac cone, but here we show that these are ordinary Rashba-split states. This result, together with the appearance of a new Dirac cone that is localized slightly deeper, might necessitate the reinterpretation of several experimental results. When the Bi bilayers are located inside the Bi2Se3 slab, they tend to split the slab into two topological insulators with clear surface states. Interface states can also be observed, but an energy gap persists because of strong coupling between the neighboring quintuple layers and the Bi bilayers. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000343773200001 |
Publication Date |
2014-10-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
30 |
Open Access |
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Notes |
; We gratefully acknowledge financial support from the Research Foundation – Flanders (FWO-Vlaanderen). K.G. thanks the University of Antwerp for a Ph.D. fellowship. C.D.B. is an aspirant of the Flemish Science Foundation. This work was carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules Foundation and the Flemish Government (EWI Department). K.P. was supported by U.S. National Science Foundation Grant No. DMR-1206354. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:119527 |
Serial |
800 |
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Permanent link to this record |
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Author |
Zhang, S.H.; Xu, W.; Peeters, F.M.; Badalyan, S.M. |
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Title |
Electron energy and temperature relaxation in graphene on a piezoelectric substrate |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
89 |
Issue |
19 |
Pages |
195409 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the energy and temperature relaxation of electrons in graphene on a piezoelectric substrate. Scattering from the combined potential of extrinsic piezoelectric surface acoustical (PA) phonons of the substrate and intrinsic deformation acoustical phonons of graphene is considered for a (non) degenerate gas of Dirac fermions. It is shown that in the regime of low energies or temperatures the PA phonons dominate the relaxation and change qualitatively its character. This prediction is relevant for quantum metrology and electronic applications using graphene devices and suggests an experimental setup for probing electron-phonon coupling in graphene. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000336000400008 |
Publication Date |
2014-05-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:117675 |
Serial |
928 |
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Permanent link to this record |
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Author |
Horzum, S.; Çakir, D.; Suh, J.; Tongay, S.; Huang, Y.-S.; Ho, C.-H.; Wu, J.; Sahin, H.; Peeters, F.M. |
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Title |
Formation and stability of point defects in monolayer rhenium disulfide |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
89 |
Issue |
15 |
Pages |
155433 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Recently, rhenium disulfide (ReS2) monolayers were experimentally extracted by conventional mechanical exfoliation technique from as-grown ReS2 crystals. Unlike the well-known members of transition metal dichalcogenides (TMDs), ReS2 crystallizes in a stable distorted-1T structure and lacks an indirect to direct gap crossover. Here we present an experimental and theoretical study of the formation, energetics, and stability of the most prominent lattice defects in monolayer ReS2. Experimentally, irradiation with 3-MeV He+2 ions was used to break the strong covalent bonds in ReS2 flakes. Photoluminescence measurements showed that the luminescence from monolayers is mostly unchanged after highly energetic a particle irradiation. In order to understand the energetics of possible vacancies in ReS2 we performed systematic first-principles calculations. Our calculations revealed that the formation of a single sulfur vacancy has the lowest formation energy in both Re and S rich conditions and a random distribution of such defects are energetically more preferable. Sulfur point defects do not result in any spin polarization whereas the creation of Re-containing point defects induce magnetization with a net magnetic moment of 1-3 mu B. Experimentally observed easy formation of sulfur vacancies is in good agreement with first-principles calculations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000337301200009 |
Publication Date |
2014-04-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
130 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the bilateral project FWO-TUBITAK, and the Methusalem Foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. was supported by a FWO Pegasus Long Marie Curie Fellowship. D. C. was supported by a FWO Pegasus-short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:118410 |
Serial |
1250 |
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Permanent link to this record |
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Author |
Galvan-Moya, J.E.; Misko, V.R.; Peeters, F.M. |
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Title |
Generic ordering of structural transitions in quasi-one-dimensional Wigner crystals |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
9 |
Pages |
094111 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the dependence of the structural phase transitions in an infinite quasi-one-dimensional system of repulsively interacting particles on the profile of the confining channel. Three different functional expressions for the confinement potential related to real experimental systems are used that can be tuned continuously from a parabolic to a hard-wall potential in order to find a thorough understanding of the ordering of the chainlike structure transitions. We resolve the long-standing issue why the most theories predicted a 1-2-4-3-4 sequence of chain configurations with increasing density, while some experiments found the 1-2-3-4 sequence. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Wos |
000342127000001 |
Publication Date |
2014-09-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
9 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Odysseus and Methusalem programmes of the Flemish government. Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC). ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:119904 |
Serial |
1326 |
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Permanent link to this record |
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Author |
da Costa, D.R.; Chaves, A.; Zarenia, M.; Pereira, J.M.; Farias, G.A.; Peeters, F.M. |
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Title |
Geometry and edge effects on the energy levels of graphene quantum rings : a comparison between tight-binding and simplified Dirac models |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
89 |
Issue |
7 |
Pages |
075418-12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a systematic study of the energy spectra of graphene quantum rings having different geometries and edge types in the presence of a perpendicular magnetic field. Results are obtained within the tight-binding (TB) and Dirac models and we discuss which features of the former can be recovered by using the approximations imposed by the latter. Energy levels of graphene quantum rings obtained by diagonalizing the TB Hamiltonian are demonstrated to be strongly dependent on the rings geometry and the microscopical structure of the edges. This makes it difficult to recover those spectra by the existing theories that are based on the continuum (Dirac) model. Nevertheless, our results show that both approaches (i.e., TB and Dirac model) may provide similar results, but only for very specific combinations of ring geometry and edge types. The results obtained by a simplified model describing an infinitely thin circular Dirac ring show good agreement with those obtained for hexagonal and rhombus armchair graphene rings within the TB model. Moreover, we show that the energy levels of a circular quantum ring with an infinite mass boundary condition obtained within the Dirac model agree with those for a ring defined by a ring-shaped staggered potential obtained within the TB model. |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000332390000009 |
Publication Date |
2014-02-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
56 |
Open Access |
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Notes |
; This work was financially supported by CNPq, under Contract NanoBioEstruturas 555183/2005-0, PRONEX/FUNCAP, CAPES Foundation under the process number BEX 7178/13-1, the Bilateral programme between CNPq and the Flemish Science Foundation (FWO-Vl), and the Brazilian Program Science Without Borders (CsF). ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:115823 |
Serial |
1328 |
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Permanent link to this record |
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Author |
Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. |
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Title |
Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
89 |
Issue |
5 |
Pages |
054106-54109 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000332420900001 |
Publication Date |
2014-03-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
Fwo; Hercules |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:114910 |
Serial |
1487 |
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Permanent link to this record |
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Author |
Shakouri, K.; Vasilopoulos, P.; Vargiamidis, V.; Peeters, F.M. |
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Title |
Integer and half-integer quantum Hall effect in silicene: Influence of an external electric field and impurities |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
23 |
Pages |
235423 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The influence of silicene's strong spin-orbit interaction and of an external electric field E-z on the transport coefficients are investigated in the presence of a perpendicular magnetic field B. For finite E-z the spin and valley degeneracy of the Landau levels is lifted and leads to additional plateaus in the Hall conductivity, at half-integer values of 4e(2)/h, due to spin intra-Landau-level transitions that are absent in graphene. These plateaus are more sensitive to disorder and thermal broadening than the main plateaus, occurring at integral values of 4e(2)/h, when the Fermi level passes through the Landau levels. We also evaluate the Hall and longitudinal resistivities and critically contrast the results with those for graphene on a substrate. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000346377400004 |
Publication Date |
2014-12-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
32 |
Open Access |
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Notes |
; Our work was supported by the Flemish Science Foundation (FWO-VI), the Methusalem Foundation of the Flemish Government, and the Canadian NSERC Grant No. OGP0121756. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:122771 |
Serial |
1678 |
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Permanent link to this record |
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Author |
Çakir, D.; Otalvaro, D.M.; Brocks, G. |
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Title |
Magnetoresistance in multilayer fullerene spin valves: A first-principles study |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
24 |
Pages |
245404 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Carbon-based molecular semiconductors are explored for application in spintronics because their small spinorbit coupling promises long spin lifetimes. We calculate the electronic transport from first principles through spin valves comprising bi-and tri-layers of the fullerene molecules C-60 and C-70, sandwiched between two Fe electrodes. The spin polarization of the current, and the magnetoresistance depend sensitively on the interactions at the interfaces between the molecules and the metal surfaces. They are much less affected by the thickness of the molecular layers. A high current polarization (CP > 90%) and magnetoresistance (MR > 100%) at small bias can be attained using C-70 layers. In contrast, the current polarization and the magnetoresistance at small bias are vanishingly small for C-60 layers. Exploiting a generalized Julliere model we can trace the differences in spin-dependent transport between C-60 and C-70 layers to differences between the molecule-metal interface states. These states also allow one to interpret the current polarization and the magnetoresistance as a function of the applied bias voltage. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000345875200005 |
Publication Date |
2014-12-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:122177 |
Serial |
1928 |
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Permanent link to this record |
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Author |
Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P. |
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Title |
Majorana fermion states and fractional flux periodicity in mesoscopic d-wave superconducting loops with spin-orbit interaction |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
1 |
Pages |
014522 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We numerically investigate the spin-orbit (SO) coupling effect on the magnetic flux evolution of energy and supercurrent in mesoscopic d-wave superconducting loops by solving the spin-generalized Bogoliubov-de Gennes equations self-consistently. It is found that the energy spectrum splits when the SO interaction is involved and the Majorana zero mode can be realized in the [100] edges of square systems for an appropriate SO coupling strength. Superconducting phase transitions appear when the energy gap closes, accompanied by energy jumps between different energy parabolas in the ground state, which provides a possible mechanism to support fractional flux periodicity of supercurrent. Moreover, in the case of rectangular loops with SO coupling, the jumps of the ground-state energy gradually disappear by increasing the ratio of length to height of the sample, and a paramagnetic response with opposite direction of the screening current around zero flux value can occur in such systems. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000341233800010 |
Publication Date |
2014-07-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by National Natural Science Foundation of China under Grants No. 61371020 and No. 61271163, by Visiting Scholar Program of Shanghai Municipal Education Commission, by Innovation Program of Shanghai Municipal Education Commission under Grant No. 13YZ006, and by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:119266 |
Serial |
1938 |
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Permanent link to this record |
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Author |
Neek-Amal, M.; Xu, P.; Qi, D.; Thibado, P.M.; Nyakiti, L.O.; Wheeler, V.D.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Peeters, F.M. |
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Title |
Membrane amplitude and triaxial stress in twisted bilayer graphene deciphered using first-principles directed elasticity theory and scanning tunneling microscopy |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
6 |
Pages |
064101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Twisted graphene layers produce a moire pattern (MP) structure with a predetermined wavelength for a given twist angle. However, predicting the membrane corrugation amplitude for any angle other than pure AB-stacked or AA-stacked graphene is impossible using first-principles density functional theory (DFT) due to the large supercell. Here, within elasticity theory, we define the MP structure as the minimum-energy configuration, thereby leaving the height amplitude as the only unknown parameter. The latter is determined from DFT calculations for AB-and AA-stacked bilayer graphene in order to eliminate all fitting parameters. Excellent agreement with scanning tunneling microscopy results across multiple substrates is reported as a function of twist angle. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Wos |
000339995800001 |
Publication Date |
2014-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. M.N.-A. was supported by the EU-Marie Curie IIF postdoctoral Fellowship No. 299855. P.M.T. is thankful for the financial support of the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. L.O.N. acknowledges the support of the American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the US Naval Research Laboratory is supported by the Office of Naval Research. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:118774 |
Serial |
1991 |
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Permanent link to this record |
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Author |
Esfahani, D.N.; Covaci, L.; Peeters, F.M. |
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Title |
Nonlinear response to electric field in extended Hubbard models |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
20 |
Pages |
205121 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electric-field response of a one-dimensional ring of interacting fermions, where the interactions are described by the extended Hubbard model, is investigated. By using an accurate real-time propagation scheme based on the Chebyshev expansion of the evolution operator, we uncover various nonlinear regimes for a range of interaction parameters that allows modeling of metallic and insulating (either charge density wave or spin density wave insulators) rings. The metallic regime appears at the phase boundary between the two insulating phases and provides the opportunity to describe either weakly or strongly correlated metals. We find that the fidelity susceptibility of the ground state as a function of magnetic flux piercing the ring provides a very good measure of the short-time response. Even completely different interacting regimes behave in a similar manner at short time scales as long as the ground-state fidelity susceptibility is the same. Depending on the strength of the electric field we find various types of responses: persistent currents in the insulating phase, a dissipative regime, or damped Bloch-like oscillations with varying frequencies or even irregular in nature. Furthermore, we also consider the dimerization of the ring and describe the response of a correlated band insulator. In this case the distribution of the energy levels is more clustered and the Bloch-like oscillations become even more irregular. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000345423300002 |
Publication Date |
2014-11-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
3 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek – FWO) and the Methusalem program of the Flemish government. One of us (L. C.) receives support as a postdoctoral fellow of the FWO. ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:122204 |
Serial |
2355 |
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Permanent link to this record |
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Author |
Grujić, M.M.; Tadić, M.Z.; Peeters, F.M. |
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Title |
Orbital magnetic moments in insulating Dirac systems : impact on magnetotransport in graphene van der Waals heterostructures |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
20 |
Pages |
205408 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In honeycomb Dirac systems with broken inversion symmetry, orbital magnetic moments coupled to the valley degree of freedom arise due to the topology of the band structure, leading to valley-selective optical dichroism. On the other hand, in Dirac systems with prominent spin-orbit coupling, similar orbital magnetic moments emerge as well. These moments are coupled to spin, but otherwise have the same functional form as the moments stemming from spatial inversion breaking. After reviewing the basic properties of these moments, which are relevant for a whole set of newly discovered materials, such as silicene and germanene, we study the particular impact that these moments have on graphene nanoengineered barriers with artificially enhanced spin-orbit coupling. We examine transmission properties of such barriers in the presence of a magnetic field. The orbital moments are found to manifest in transport characteristics through spin-dependent transmission and conductance, making them directly accessible in experiments. Moreover, the Zeeman-type effects appear without explicitly incorporating the Zeeman term in the models, i.e., by using minimal coupling and Peierls substitution in continuum and the tight-binding methods, respectively. We find that a quasiclassical view is able to explain all the observed phenomena. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000344915800009 |
Publication Date |
2014-11-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science and Technological Development (Serbia), and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:122141 |
Serial |
2497 |
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Permanent link to this record |
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Author |
Berdiyorov, G.R.; Milošević, M.V.; Savel'ev, S.; Kusmartsev, F.; Peeters, F.M. |
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Title |
Parametric amplification of vortex-antivortex pair generation in a Josephson junction |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
90 |
Issue |
13 |
Pages |
134505 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using advanced three-dimensional simulations, we show that an Abrikosov vortex, trapped inside a cavity perpendicular to an artificial Josephson junction, can serve as a very efficient source for generation of Josephson vortex-antivortex pairs in the presence of the applied electric current. In such a case, the nucleation rate of the pairs can be tuned in a broad range by an out-of-plane ac magnetic field in a broad range of frequencies. This parametrically amplified vortex-antivortex nucleation can be considered as a macroscopic analog of the dynamic Casimir effect, where fluxon pairs mimic the photons and the ac magnetic field plays the role of the oscillating mirrors. The emerging vortex pairs in our system can be detected by the pronounced features in the measured voltage characteristics, or through the emitted electromagnetic radiation, and exhibit resonant dynamics with respect to the frequency of the applied magnetic field. Reported tunability of the Josephson oscillations can be useful for developing high-frequency emission devices. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000344025100003 |
Publication Date |
2014-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
22 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-VI) and the Leverhulme Trust. G.R.B. acknowledges support from a EU-Marie Curie individual grant (Grant No. 253057) ; |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
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Call Number |
UA @ lucian @ c:irua:121176 |
Serial |
2553 |
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Permanent link to this record |