Records |
Author |
Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L. |
Title |
Two-dimensional semimetal states in transition metal trichlorides : a first-principles study |
Type |
A1 Journal article |
Year |
2022 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
121 |
Issue |
11 |
Pages |
112405-112407 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family. |
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 |
000863219400003 |
Publication Date |
2022-09-15 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
4 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 4 |
Call Number |
UA @ admin @ c:irua:191541 |
Serial |
7223 |
Permanent link to this record |
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Author |
Li, L.L.; Gillen, R.; Palummo, M.; Milošević, M.V.; Peeters, F.M. |
Title |
Strain tunable interlayer and intralayer excitons in vertically stacked MoSe₂/WSe₂ heterobilayers |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Applied physics letters |
Abbreviated Journal |
|
Volume |
123 |
Issue |
3 |
Pages |
033102-33106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe-Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of -7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by -7.4 meV/% for the intra-WSe2-layer excitons, and by -4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain. |
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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 |
001033604700003 |
Publication Date |
2023-07-20 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4 |
Times cited |
2 |
Open Access |
OpenAccess |
Notes |
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Approved |
Most recent IF: 4; 2023 IF: 3.411 |
Call Number |
UA @ admin @ c:irua:198382 |
Serial |
8823 |
Permanent link to this record |
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Author |
da Silva, R.M.; Milošević, M.V.; Dominguez, D.; Peeters, F.M.; Albino Aguiar, J. |
Title |
Distinct magnetic signatures of fractional vortex configurations in multiband superconductors |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
105 |
Issue |
23 |
Pages |
232601 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Vortices carrying fractions of a flux quantum are predicted to exist in multiband superconductors, where vortex core can split between multiple band-specific components of the superconducting condensate. Using the two-component Ginzburg-Landau model, we examine such vortex configurations in a two-band superconducting slab in parallel magnetic field. The fractional vortices appear due to the band-selective vortex penetration caused by different thresholds for vortex entry within each band-condensate, and stabilize near the edges of the sample. We show that the resulting fractional vortex configurations leave distinct fingerprints in the static measurements of the magnetization, as well as in ac dynamic measurements of the magnetic susceptibility, both of which can be readily used for the detection of these fascinating vortex states in several existing multiband superconductors. (C) 2014 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000346266000066 |
Publication Date |
2014-12-09 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
22 |
Open Access |
|
Notes |
; This work was supported by the Brazilian science agencies CAPES (Grant No. PNPD 223038.003145/2011-00), CNPq (Grant Nos. 307552/2012-8, 141911/2012-3, and APV-4 02937/2013-9), and FACEPE (Grant Nos. APQ-0202-1.05/10 and BCT-0278-1.05/ 11), the Research Foundation Flanders (FWO-Vlaanderen), and by the CNPq-FWO cooperation programme (CNPq Grant No. 490297/2009-9). D.D. acknowledges support from CONICET, CNEA, and ANPCyT-PICT2011-1537. The authors thank A. A. Shanenko for extensive discussions on the topic. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:122775 |
Serial |
742 |
Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
Title |
Graphene on boron-nitride : Moiré pattern in the van der Waals energy |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
4 |
Pages |
041909-4 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice structure identical to the observed Moire pattern in the local density of states, which depends on the lattice mismatch and misorientation angle between graphene and h-BN. Our results provide atomistic features of the weak van der Waals interaction between graphene and BN which are in agreement with experiment and provide an analytical expression for the size of the spatial variation of the weak van der Waals interaction. We also found that the A-B-lattice symmetry of graphene is broken along the armchair direction. (C) 2014 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000331209900028 |
Publication Date |
2014-01-31 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
61 |
Open Access |
|
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/299855. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:115802 |
Serial |
1374 |
Permanent link to this record |
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Author |
Neek-Amal, M.; Peeters, F.M. |
Title |
Graphene on hexagonal lattice substrate : stress and pseudo-magnetic field |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
17 |
Pages |
173106 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Moire patterns in the pseudo-magnetic field and in the strain profile of graphene (GE) when put on top of a hexagonal lattice substrate are predicted from elasticity theory. The van der Waals interaction between GE and the substrate induces out-of-plane deformations in graphene which results in a strain field, and consequently in a pseudo-magnetic field. When the misorientation angle is about 0.5 degrees, a three-fold symmetric strain field is realized that results in a pseudo-magnetic field very similar to the one proposed by F. Guinea, M. I. Katsnelson, and A. K. Geim [Nature Phys. 6, 30 (2010)]. Our results show that the periodicity and length of the pseudo-magnetic field can be tuned in GE by changing the misorientation angle and substrate adhesion parameters and a considerable energy gap (23 meV) can be obtained due to out-of-plane deformation of graphene which is in the range of recent experimental measurements (20-30 meV). (C) 2014 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000336142500066 |
Publication Date |
2014-05-02 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
14 |
Open Access |
|
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 postdoc Fellowship 299855. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:117724 |
Serial |
1375 |
Permanent link to this record |
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Author |
Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M. |
Title |
The interband optical absorption in silicon quantum wells : application of the 30-band k . p model |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
24 |
Pages |
242103 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The interband optical absorption in Si/SiO2 quantum wells is calculated as function of the well width (W) and the evolution from an indirect to a direct gap material as function of the well width is investigated. In order to compute the electron states in the conduction band, the 30-band k . p model is employed, whereas the 6-band Luttinger-Kohn model is used for the hole states. We found that the effective direct band gap in the quantum well agrees very well with the W-2 scaling result of the single-band model. The interband matrix elements for linear polarized light oscillate with the quantum well width, which agrees qualitatively with a single band calculation. Our theoretical results indicate that the absorption can be maximized by a proper choice of the well width. However, the obtained absorption coefficients are at least an order of magnitude smaller than for a typical direct semiconductor even for a well width of 2 nm. (C) 2014 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000337915000033 |
Publication Date |
2014-06-18 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:118448 |
Serial |
1689 |
Permanent link to this record |
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Author |
Milovanović, S.P.; Masir, M.R.; Peeters, F.M. |
Title |
Interplay between snake and quantum edge states in a graphene Hall bar with a pn-junction |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
105 |
Issue |
12 |
Pages |
123507 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The magneto- and Hall resistance of a locally gated cross shaped graphene Hall bar is calculated. The edge of the top gate is placed diagonally across the center of the Hall cross. Four-probe resistance is calculated using the Landauer-Büttiker formalism, while the transmission coefficients are obtained using the non-equilibrium Green's function approach. The interplay between transport due to edge channels and snake states is investigated. When two edge channels are occupied, we predict oscillations in the Hall and the bend resistance as function of the magnetic field, which are a consequence of quantum interference between the occupied snake states. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000343004400090 |
Publication Date |
2014-09-27 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
18 |
Open Access |
|
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN and the Methusalem Foundation of the Flemish government. |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:121119 |
Serial |
1704 |
Permanent link to this record |
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Author |
Çakir, D.; Peeters, F.M.; Sevik, C. |
Title |
Mechanical and thermal properties of h-MX2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers : a comparative study |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
20 |
Pages |
203110 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using density functional theory, we obtain the mechanical and thermal properties of MX2 monolayers (where M = Cr, Mo, W and X = O, S, Se, Te). The C-centered phonon frequencies (i.e., A(1), A(2)'', E ', and E ''), relative frequency values of A(1), and E ' modes, and mechanical properties (i.e., elastic constants, Young modulus, and Poisson's ratio) display a strong dependence on the type of metal and chalcogenide atoms. In each chalcogenide (metal) group, transition-metal dichalcogenides (TMDCs) with W (O) atom are found to be much stiffer. Consistent with their stability, the thermal expansion of lattice constants for TMDCs with O (Te) is much slower (faster). Furthermore, in a heterostructure of these materials, the difference of the thermal expansion of lattice constants between the individual components becomes quite tiny over the whole temperature range. The calculated mechanical and thermal properties show that TMDCs are promising materials for heterostructures. (C) 2014 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000337140800063 |
Publication Date |
2014-05-24 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
130 |
Open Access |
|
Notes |
; Cem Sevik acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK-113F096) and Anadolu University (BAP-1306F261 and -1306F281) to this project. We would also like to thank the ULAKBIM High Performance and Grid Computing Center for a generous time allocation for our projects. D. C. was supported by a FWO Pegasus-short Marie Curie Fellowship. Part of this work was supported by the Methusalem foundation of the Flemish Government. ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:118379 |
Serial |
1974 |
Permanent link to this record |
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Author |
Neek-Amal, M.; Sadeghi, A.; Berdiyorov, G.R.; Peeters, F.M. |
Title |
Realization of free-standing silicene using bilayer graphene |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
103 |
Issue |
26 |
Pages |
261904-4 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The available synthesized silicene-like structures have been only realized on metallic substrates which are very different from the standalone buckled silicene, e. g., the Dirac cone of silicene is destroyed due to lattice distortion and the interaction with the substrate. Using graphene bilayer as a scaffold, a route is proposed to synthesize silicene with electronic properties decoupled from the substrate. The buckled hexagonal arrangement of silicene between the graphene layers is found to be very similar to the theoretically predicted standalone buckled silicene which is only very weakly van der Waals coupled to the graphene layers with a graphite-like interlayer distance of 3.42 angstrom and without any lattice distortion. We found that these stacked layers are stable well above room temperature. (C) 2013 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000329977400022 |
Publication Date |
2013-12-26 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
74 |
Open Access |
|
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 postdoc Fellowship/299855. ; |
Approved |
Most recent IF: 3.411; 2013 IF: 3.515 |
Call Number |
UA @ lucian @ c:irua:114849 |
Serial |
2837 |
Permanent link to this record |
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Author |
Shakouri, K.; Vasilopoulos, P.; Vargiamidis, V.; Hai, G.-Q.; Peeters, F.M. |
Title |
Spin- and valley-dependent commensurability oscillations and electric-field-induced quantum Hall plateaux in periodically modulated silicene |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
104 |
Issue |
21 |
Pages |
213109 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the commensurability oscillations in silicene subject to a perpendicular electric field E-z, a weak magnetic field B, and a weak periodic potential V = V-0 cos(Cy); C = 2 pi/a(0) with a(0) its period. The field E-z and/or the modulation lift the spin degeneracy of the Landau levels and lead to spin and valley resolved Weiss oscillations. The spin resolution is maximal when the field E-z is replaced by a periodic one E-z = E-0 cos(Dy); D = 2 pi/b(0), while the valley one is maximal for b(0) = a(0). In certain ranges of B values, the current is fully spin or valley polarized. Additional quantum Hall conductivity plateaux arise due to spin and valley intra-Landau-level transitions. (C) 2014 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000337143000047 |
Publication Date |
2014-05-30 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
16 |
Open Access |
|
Notes |
; The work was supported by the Flemish Science Foundation (FWO-VI), the Methusalem Foundation of the Flemish Government, and by the Canadian NSERC Grant No. OGP0121756. Also, G. Q. H. was supported by FAPESP and CNPq (Brazil). ; |
Approved |
Most recent IF: 3.411; 2014 IF: 3.302 |
Call Number |
UA @ lucian @ c:irua:118409 |
Serial |
3078 |
Permanent link to this record |
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Author |
Torun, E.; Sahin, H.; Singh, S.K.; Peeters, F.M. |
Title |
Stable half-metallic monolayers of FeCl2 |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
106 |
Issue |
106 |
Pages |
192404 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl2 possess three Raman-active (130, 179, and 237 cm(-1)) and one infrared-active (279 cm(-1)) phonon branches. The electronic band dispersion of the 1T-FeCl2 is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl2 has a half-metallic ground state with a Curie temperature of 17 K. (C) 2015 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000355008100020 |
Publication Date |
2015-05-13 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
84 |
Open Access |
|
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). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.411; 2015 IF: 3.302 |
Call Number |
c:irua:126411 |
Serial |
3143 |
Permanent link to this record |
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Author |
Li, L.; Kong, X.; Leenaerts, O.; Chen, X.; Sanyal, B.; Peeters, F.M. |
Title |
Carbon-rich carbon nitride monolayers with Dirac cones : Dumbbell C4N |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
118 |
Issue |
118 |
Pages |
285-290 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp(3). Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities (2.6/2.4 x 10(5) m/s) are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone. (C) 2017 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
|
Wos |
000401120800033 |
Publication Date |
2017-03-16 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
36 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ lucian @ c:irua:143726 |
Serial |
4588 |
Permanent link to this record |
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Author |
Li, L.; Kong, X.; Peeters, F.M. |
Title |
New nanoporous graphyne monolayer as nodal line semimetal : double Dirac points with an ultrahigh Fermi velocity |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
141 |
Issue |
141 |
Pages |
712-718 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H-4,H-4,H-4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and triple bonds of carbon. Using first-principles calculations, we systematically studied the structure, stability, and band structure of this new material. We found that its total energy is lower than that of experimentally synthesized beta-graphdiyne and it is stable at least up to 1500 K. In contrast to the single Dirac point band structure of other 2D carbon monolayers, the band structure of H-4,H-4,H-4-graphyne exhibits double Dirac points along the high-symmetry points and the corresponding Fermi velocities (1.04-1.27 x 10(6) m/s) are asymmetric and higher than that of graphene. The origin of these double Dirac points is traced back to the nodal line states, which can be well explained by a tight-binding model. The H-4,H-4,H-4-graphyne forms a moire superstructure when placed on top of a hexagonal boron nitride substrate. These properties make H-4,H-4,H-4-graphyne a promising semimetal material for applications in high-speed electronic devices. (C) 2018 Elsevier Ltd. All rights reserved. |
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 |
000450312600072 |
Publication Date |
2018-10-01 |
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 |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
43 |
Open Access |
|
Notes |
; This work was supported by the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA project TRANS2DTMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government -department EWI. ; |
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:155364 |
Serial |
5222 |
Permanent link to this record |
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|
Author |
Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. |
Title |
PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
170 |
Issue |
|
Pages |
477-486 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. |
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 |
000579779800047 |
Publication Date |
2020-08-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.9 |
Times cited |
43 |
Open Access |
|
Notes |
; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
Call Number |
UA @ admin @ c:irua:173513 |
Serial |
6577 |
Permanent link to this record |
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Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
171 |
Issue |
|
Pages |
551-559 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
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 |
000598371500058 |
Publication Date |
2020-09-17 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
15 |
Open Access |
OpenAccess |
Notes |
; The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
Permanent link to this record |
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|
Author |
Dehdast, M.; Valiollahi, Z.; Neek-Amal, M.; Van Duppen, B.; Peeters, F.M.; Pourfath, M. |
Title |
Tunable natural terahertz and mid-infrared hyperbolic plasmons in carbon phosphide |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
178 |
Issue |
|
Pages |
625-631 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Hyperbolic polaritons in ultra thin materials such as few layers of van derWaals heterostructures provide a unique control over light-matter interaction at the nanoscale and with various applications in flat optics. Natural hyperbolic surface plasmons have been observed on thin films of WTe2 in the light wavelength range of 16-23 mu m (similar or equal to 13-18 THz) [Nat. Commun. 11, 1158 (2020)]. Using time-dependent density functional theory, it is found that carbon doped monolayer phosphorene (beta-allotrope of carbon phosphide monolayer) exhibits natural hyperbolic plasmons at frequencies above similar or equal to 5 THz which is not observed in its parent materials, i.e. monolayer of black phosphorous and graphene. Furthermore, we found that by electrostatic doping the plasmonic frequency range can be extended to the mid-infrared. (C) 2021 Elsevier Ltd. All rights reserved. |
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 |
000648729800057 |
Publication Date |
2021-03-26 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
11 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.337 |
Call Number |
UA @ admin @ c:irua:179033 |
Serial |
7039 |
Permanent link to this record |
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Author |
Mirzakhani, M.; Myoung, N.; Peeters, F.M.; Park, H.C. |
Title |
Electronic Mach-Zehnder interference in a bipolar hybrid monolayer-bilayer graphene junction |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Carbon |
Abbreviated Journal |
|
Volume |
201 |
Issue |
|
Pages |
734-744 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Graphene matter in a strong magnetic field, realizing one-dimensional quantum Hall channels, provides a unique platform for studying electron interference. Here, using the Landauer-Buttiker formalism along with the tightbinding model, we investigate the quantum Hall (QH) effects in unipolar and bipolar monolayer-bilayer graphene (MLG-BLG) junctions. We find that a Hall bar made of an armchair MLG-BLG junction in the bipolar regime results in valley-polarized edgechannel interferences and can operate a fully tunable Mach-Zehnder (MZ) interferometer device. Investigation of the bar-width and magnetic-field dependence of the conductance oscillations shows that the MZ interference in such structures can be drastically affected by the type of (zigzag) edge termination of the second layer in the BLG region [composed of vertical dimer or non-dimer atoms]. Our findings reveal that both interfaces exhibit a double set of Aharonov-Bohm interferences, with the one between two oppositely valley-polarized edge channels dominating and causing a large amplitude conductance oscillation ranging from 0 to 2e2/h. We explain and analyze our findings by analytically solving the Dirac-Weyl equation for a gated semi-infinite MLG-BLG junction. |
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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 |
000868911500004 |
Publication Date |
2022-09-28 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
10.9 |
Times cited |
3 |
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 10.9; 2023 IF: 6.337 |
Call Number |
UA @ admin @ c:irua:191516 |
Serial |
7302 |
Permanent link to this record |
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|
Author |
da Costa, D.R.; Zarenia, M.; Chaves, A.; Farias, G.A.; Peeters, F.M. |
Title |
Analytical study of the energy levels in bilayer graphene quantum dots |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
78 |
Issue |
|
Pages |
392-400 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the four-band continuum model we derive a general expression for the infinite-mass boundary condition in bilayer graphene. Applying this new boundary condition we analytically calculate the confined states and the corresponding wave functions in a bilayer graphene quantum dot in the absence and presence of a perpendicular magnetic field. Our results for the energy spectrum show an energy gap between the electron and hole states at small magnetic fields. Furthermore the electron (e) and hole (h) energy levels corresponding to the K and K' valleys exhibit the E-K(e(h)) (m) = E-K'(e(h)) (m) symmetry, where m is the angular momentum quantum number. (C) 2014 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000341463900042 |
Publication Date |
2014-07-16 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
35 |
Open Access |
|
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 Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES program Euro-GRAPHENE (project CONGRAN), the Bilateral programme between CNPq and FWO-Vl, and the Brazilian Program Science Without Borders (CsF). We thank M. Ramezani Masir and M. Grujic for helpful comments and discussions. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
Call Number |
UA @ lucian @ c:irua:119280 |
Serial |
109 |
Permanent link to this record |
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Author |
Xu, P.; Qi, D.; Schoelz, J.K.; Thompson, J.; Thibado, P.M.; Wheeler, V.D.; Nyakiti, L.O.; Myers-Ward, R.L.; Eddy, C.R.; Gaskill, D.K.; Neek-Amal, M.; Peeters, F.M.; |
Title |
Multilayer graphene, Moire patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
80 |
Issue |
|
Pages |
75-81 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Epitaxial graphene is grown on a non-polar n(+) 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moire patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moire pattern wavelength, L as L-1 + alpha L-2. (C) 2014 Elsevier Ltd. 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 |
Oxford |
Editor |
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Language |
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Wos |
000344132400009 |
Publication Date |
2014-08-19 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
14 |
Open Access |
|
Notes |
; P.X. and P.M.T. gratefully acknowledge the financial support of ONR under grant N00014-10-1-0181 and NSF under grant DMR-0855358. L.O.N. acknowledges the support of American Society for Engineering Education and Naval Research Laboratory Postdoctoral Fellow Program. Work at the U.S. Naval Research Laboratory is supported by the Office of Naval Research. This work was supported by the Flemish Science Foundation (FWO-Vl), the Methusalem Foundation of the Flemish Government, and the EUROgraphene project CONGRAN. M.N.-A was supported by the EU-Marie Curie IIF postdoc Fellowship 299855. ; |
Approved |
Most recent IF: 6.337; 2014 IF: 6.196 |
Call Number |
UA @ lucian @ c:irua:121194 |
Serial |
2221 |
Permanent link to this record |
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Author |
Dzhurakhalov, A.A.; Peeters, F.M. |
Title |
Structure and energetics of hydrogen chemisorbed on a single graphene layer to produce graphane |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
Volume |
49 |
Issue |
10 |
Pages |
3258-3266 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Integrated Molecular Plant Physiology Research (IMPRES) |
Abstract |
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable sites are determined. The H concentration is varied from a single H atom, to clusters of H atoms up to full coverage. We found that when two or more H atoms are present, the most stable configurations of H chemisorption on a single graphene layer are ortho hydrogen pairs adsorbed on one side or on both sides of the graphene sheet. The latter has the highest hydrogen binding energy. The next stable configuration is the orthopara pair combination, and then para hydrogen pairs. The structural changes of graphene caused by chemisorbed hydrogen are discussed and are compared with existing experimental data and other theoretical calculations. The obtained results will be useful for nanoengineering of graphene by hydrogenation and for hydrogen storage. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000291959300014 |
Publication Date |
2011-04-15 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0008-6223; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.337 |
Times cited |
46 |
Open Access |
|
Notes |
; A.D. thanks M.W. Zhao for a useful correspondence. This work was supported by the Belgian Science Policy (IAP) and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 6.337; 2011 IF: 5.378 |
Call Number |
UA @ lucian @ c:irua:90877 |
Serial |
3275 |
Permanent link to this record |
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Author |
Arsoski, V.V.; Čukarić, N.A.; Tadic, M.Z.; Peeters, F.M. |
Title |
An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
Volume |
197 |
Issue |
197 |
Pages |
17-26 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrodinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schrodinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function psi(rho) with the function F(rho) = psi(rho)root rho and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrodinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few p-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrodinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes. (C) 2015 Elsevier B.V. All rights reserved. |
Address |
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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 |
|
Wos |
000362919500003 |
Publication Date |
2015-08-08 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0010-4655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.936 |
Times cited |
4 |
Open Access |
|
Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia (project III 45003) and the Fonds Wetenschappelijk Onderzoek (Belgium). ; |
Approved |
Most recent IF: 3.936; 2015 IF: 3.112 |
Call Number |
UA @ lucian @ c:irua:129412 |
Serial |
4139 |
Permanent link to this record |
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|
|
Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
Volume |
254 |
Issue |
|
Pages |
107379-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
Permanent link to this record |
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Author |
Yampolskii, S.V.; Baelus, B.J.; Peeters, F.M.; Kolacek, J. |
Title |
Electric charges in superconducting mesoscopic samples |
Type |
A1 Journal article |
Year |
2002 |
Publication |
Czechoslovak journal of physics
T2 – 11th Czech and Slovak Conference on Magnetism (CSMAG 01), AUG 20-23, 2001, KOSICE, SLOVAKIA |
Abbreviated Journal |
Czech J Phys |
Volume |
52 |
Issue |
2 |
Pages |
303-306 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The distribution of the electric charge density in mesoscopic superconducting disks and cylinders is studied within the phenomenological Ginzburg-Landau approach. We found that, even in the Meissner state the mesoscopic sample exhibits a non-uniform charge distribution such that a region near the sample edge becomes negatively charged. When vortices are inside the sample there is a superposition of the negative charge located at the vortex core and this Meissner charge, and, as a result, the charge at the sample edge changes sign as a function of the applied magnetic field. |
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Wos |
000174955600046 |
Publication Date |
2002-12-28 |
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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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0011-4626; |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:103374 |
Serial |
880 |
Permanent link to this record |
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Author |
Verbist, G.; Peeters, F.M.; Devreese, J.T. |
Title |
Extended stability region for large bipolarons through interaction with multiple phonon branches |
Type |
A1 Journal article |
Year |
1992 |
Publication |
Ferroelectrics |
Abbreviated Journal |
Ferroelectrics |
Volume |
130 |
Issue |
1-3 |
Pages |
27-34 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
Abstract |
The large (bi)polaron is investigated for the case where the electron interacts with multiple LO-phonon branches. Explicit expressions for the groundstate energy and the effective mass are obtained within the Feynman polaron model approximation and they are applied to the material SrTiO3. The results of an effective LO-phonon branch approximation are compared with the results in which all LO-phonon branches are explicitly included. We show how the stability region for large bipolaron formation is enlarged when the electrons interact with multiple LO-phonon branches. The possible relevance of this result for the high-T(c) superconductors is pointed out. |
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Place of Publication |
London |
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Wos |
A1992JV42600004 |
Publication Date |
2011-03-16 |
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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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0015-0193;1563-5112; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
0.469 |
Times cited |
19 |
Open Access |
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Notes |
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Approved |
no |
Call Number |
UA @ lucian @ c:irua:103065 |
Serial |
1157 |
Permanent link to this record |
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Author |
Shveigert, I.V.; Peeters, F.M. |
Title |
Effect of the size of nanoparticles on the properties of a capacitive high-frequency discharge |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Journal of experimental and theoretical physics letters |
Abbreviated Journal |
Jetp Lett+ |
Volume |
86 |
Issue |
9 |
Pages |
572-576 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The properties of a capacitive HF discharge with growing nanoparticles are studied with the use of kinetic PIC-MCC simulation. At the initial stage of growth, the nanoparticles are shown to be localized at the interface between the near-electrode layer and quasi-neutral plasma, where the rate of ionization by electron impact has the maximum value. At the beginning of formation of particles, plasma parameters change rapidly and a transition between the capacitive and spatial discharge burning modes is observed for a certain critical size of the particles. If the growth of the dust particles continues, their distribution over the discharge becomes more uniform and the steady-state parameters of the gas-discharge plasma hardly change. |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Wos |
000252531900004 |
Publication Date |
2009-02-16 |
Series Editor |
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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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0021-3640;1090-6487; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.235 |
Times cited |
11 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.235; 2007 IF: 1.378 |
Call Number |
UA @ lucian @ c:irua:67696 |
Serial |
849 |
Permanent link to this record |
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Author |
Castelano, L.K.; Hai, G.Q.; Partoens, B.; Peeters, F.M. |
Title |
Artificial molecular quantum rings under magnetic field influence |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
106 |
Issue |
7 |
Pages |
073702,1-073702,8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The ground states of a few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions combined with inter-ring tunneling affect the electronic structure and the persistent current. For small values of the external magnetic field, we recover the zero magnetic field molecular quantum ring ground state configurations. Increasing the magnetic field many angular momentum, spin, and isospin transitions are predicted to occur in the ground state. We show that these transitions follow certain rules, which are governed by the parity of the number of electrons, the single-particle picture, Hunds rules, and many-body effects. |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000270915600047 |
Publication Date |
2009-10-03 |
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Series Issue |
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Edition |
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ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2009 IF: 2.072 |
Call Number |
UA @ lucian @ c:irua:86926 |
Serial |
155 |
Permanent link to this record |
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Author |
Chang, K.; Peeters, F.M. |
Title |
Asymmetric stark shifts in InGaAs/GaAs near-surface quantum wells: the image charge effect |
Type |
A1 Journal article |
Year |
2000 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
88 |
Issue |
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Pages |
5246-5251 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000089813800048 |
Publication Date |
2002-07-26 |
Series Editor |
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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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
20 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2000 IF: 2.180 |
Call Number |
UA @ lucian @ c:irua:34355 |
Serial |
159 |
Permanent link to this record |
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Author |
Milovanovic, S.P.; Masir, M.R.; Peeters, F.M. |
Title |
Bilayer graphene Hall bar with a pn-junction |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
114 |
Issue |
11 |
Pages |
113706 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigate the magnetic field dependence of the Hall and the bend resistances for a ballistic Hall bar structure containing a pn-junction sculptured from a bilayer of graphene. The electric response is obtained using the billiard model, and we investigate the cases of bilayer graphene with and without a band gap. Two different conduction regimes are possible: (i) both sides of the junction have the same carrier type and (ii) one side of the junction is n-type while the other one is p-type. The first case shows Hall plateau-like features in the Hall resistance that fade away as the band gap opens. The second case exhibits a bend resistance that is asymmetric in magnetic field as a consequence of snake states along the pn-interface, where the maximum is shifted away from zero magnetic field. |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000324827200031 |
Publication Date |
2013-09-17 |
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ISSN ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
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Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government. |
Approved |
Most recent IF: 2.068; 2013 IF: 2.185 |
Call Number |
UA @ lucian @ c:irua:111169 |
Serial |
234 |
Permanent link to this record |
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Author |
Reijniers, J.; Peeters, F.M. |
Title |
Diffusive transport in the hybrid Hall effect device |
Type |
A1 Journal article |
Year |
2000 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
87 |
Issue |
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Pages |
8088-8092 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Engineering Management (ENM) |
Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000087067400075 |
Publication Date |
2002-07-26 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068; 2000 IF: 2.180 |
Call Number |
UA @ lucian @ c:irua:28516 |
Serial |
703 |
Permanent link to this record |
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Author |
Milovanovic, S.P.; Masir, M.R.; Peeters, F.M. |
Title |
Graphene hall bar with an asymmetric pn-junction |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
113 |
Issue |
19 |
Pages |
193701-193708 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We investigated the magnetic field dependence of the Hall and the bend resistances in the ballistic regime for a single layer graphene Hall bar structure containing a pn-junction. When both regions are n-type the Hall resistance dominates and Hall type of plateaus are formed. These plateaus occur as a consequence of the restriction on the angle imposed by Snell's law allowing only electrons with a certain initial angles to transmit though the potential step. The size of the plateau and its position is determined by the position of the potential interface as well as the value of the applied potential. When the second region is p-type, the bend resistance dominates, which is asymmetric in field due to the presence of snake states. Changing the position of the pn-interface in the Hall bar strongly affects these states and therefore the bend resistance is also changed. Changing the applied potential, we observe that the bend resistance exhibits a peak around the charge-neutrality point (CNP), which is independent of the position of the pn-interface, while the Hall resistance shows a sign reversal when the CNP is crossed, which is in very good agreement with a recent experiment [J. R. Williams and C. M. Marcus, Phys. Rev. Lett. 107, 046602 (2011)]. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000319295200022 |
Publication Date |
2013-05-16 |
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 ![sorted by ISSN field, ascending order (up)](img/sort_asc.gif) |
0021-8979; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
7 |
Open Access |
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Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl), the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN, and the Methusalem Foundation of the Flemish government. We acknowledge fruitful discussions with M. Barbier. |
Approved |
Most recent IF: 2.068; 2013 IF: 2.185 |
Call Number |
UA @ lucian @ c:irua:108999 |
Serial |
1371 |
Permanent link to this record |