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Author |
Zarenia, M.; Neilson, D.; Partoens, B.; Peeters, F.M. |
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Title |
Wigner crystallization in transition metal dichalcogenides : a new approach to correlation energy |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
95 |
Issue |
95 |
Pages |
115438 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on an interpolation between two limits, a random phase approximation at high densities and a classical approach at low densities which gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. The two-valley 2DEG model is introduced to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). We study the zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs. Consistent with QMC, we find that electrons crystallize at r(s) = 31 in one-valley 2DEG. For two valleys, we predict Wigner crystallization at r(s) = 30, implying that valley degeneracy has little effect on the critical r(s), in contrast to an earlier claim. |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
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Wos |
000399141200003 |
Publication Date |
2017-03-30 |
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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 |
2469-9969; 2469-9950 |
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 partially supported by the Flanders Research Foundation (FWO) and the Methusalem program of the Flemish government. D.N. acknowledges support by the University of Camerino FAR project CESEMN. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:142428 |
Serial |
4613 |
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Permanent link to this record |
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Author |
Houben, K.; Couet, S.; Trekels, M.; Menendez, E.; Peissker, T.; Seo, J.W.; Hu, M.Y.; Zhao, J.Y.; Alp, E.E.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Bessas, D.; Brown, S.A.; Vantomme, A.; Temst, K.; Van Bael, M.J. |
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Title |
Lattice dynamics in Sn nanoislands and cluster-assembled films |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
95 |
Issue |
15 |
Pages |
155413 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
To unravel the effects of phonon confinement, the influence of size and morphology on the atomic vibrations is investigated in Sn nanoislands and cluster-assembled films. Nuclear resonant inelastic x-ray scattering is used to probe the phonon densities of states of the Sn nanostructures which show significant broadening of the features compared to bulk phonon behavior. Supported by ab initio calculations, the broadening is attributed to phonon scattering and can be described within the damped harmonic oscillator model. Contrary to the expectations based on previous research, the appearance of high-energy modes above the cutoff energy is not observed. From the thermodynamic properties extracted from the phonon densities of states, it was found that grain boundary Sn atoms are bound by weaker forces than bulk Sn atoms. |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000401762400008 |
Publication Date |
2017-04-11 |
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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 |
2469-9969; 2469-9950 |
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 Research Foundation-Flanders (FWO) and the Concerted Research Action (GOA/14/007). The authors acknowledge Hercules stichting (Projects No. AKUL/13/19 and No. AKUL/13/25). K.H. and S.C. thank the FWO for financial support. T.P. acknowledges the IWT for financial support. S.R., M.V.M., and B.P. acknowledge TOPBOF funding of the University of Antwerp Research Fund. J.W.S. acknowledges Hercules Stichting (Project No. AKUL/13/19). The authors want to thank R. Lieten for help with the XRD measurements and T. Picot for fruitful discussions. The authors gratefully acknowledge R. Ruffer and A. I. Chumakov for fruitful discussions and the European Synchrotron Radiation Facility for the measurement of the SnO<INF>2</INF> powder at the Nuclear Resonance beamline (ID-18). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:144305 |
Serial |
4667 |
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Permanent link to this record |
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Author |
Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V. |
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Title |
Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB2 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
96 |
Issue |
9 |
Pages |
094510 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Starting from first principles, we show the formation and evolution of superconducting gaps in MgB2 at its ultrathin limit. Atomically thin MgB2 is distinctly different from bulk MgB2 in that surface states become comparable in electronic density to the bulklike sigma and pi bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we showthat monolayer MgB2 develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB2 is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to >50K under biaxial tensile strain of similar to 4%, which is an enhancement that is stronger than in any other graphene-related superconductor known to date. |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Wos |
000410166800008 |
Publication Date |
2017-09-11 |
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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 |
2469-9969; 2469-9950 |
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 supported by TOPBOF-UAntwerp, Research Foundation-Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. 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). Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:145623 |
Serial |
4741 |
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Permanent link to this record |
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Author |
Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V. |
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Title |
Advanced first-principles theory of superconductivity including both lattice vibrations and spin fluctuations : the case of FeB4 |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
1 |
Pages |
014503 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
<script type='text/javascript'>document.write(unpmarked('We present an advanced method to study spin fluctuations in superconductors quantitatively and entirely from first principles. This method can be generally applied to materials where electron-phonon coupling and spin fluctuations coexist. We employ it here to examine the recently synthesized superconductor iron tetraboride (FeB4) with experimental T-c similar to 2.4 K [H. Gou et al., Phys. Rev. Lett, 111, 157002 (2013)]. We prove that FeB4 is particularly prone to ferromagnetic spin fluctuations due to the presence of iron, resulting in a large Stoner interaction strength, I = 1.5 eV, as calculated from first principles. The other important factor is its Fermi surface that consists of three separate sheets, among which two are nested ellipsoids. The resulting susceptibility has a ferromagnetic peak around q = 0, from which we calculated the repulsive interaction between Cooper pair electrons using the random phase approximation. Subsequently, we combined the electron-phonon interaction calculated from first principles with the spin fluctuation interaction in fully anisotropic Eliashberg theory calculations. We show that the resulting superconducting gap spectrum is conventional, yet very strongly depleted due to coupling to the spin fluctuations. The critical temperature decreases from T-c = 41 K, if they are not taken into account, to T-c = 1.7 K, in good agreement with the experimental value.')); |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000419229100004 |
Publication Date |
2018-01-04 |
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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 |
2469-9969; 2469-9950 |
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 |
23 |
Open Access |
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Notes |
; This work was supported by TOPBOF-UAntwerp, Research Foundation Flanders (FWO), the Swedish Research Council (VR), and the Rontgen-Angstrom Cluster. 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. Anisotropic Eliashberg theory calculations were supported through the Swedish National Infrastructure for Computing (SNIC). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:148447UA @ admin @ c:irua:148447 |
Serial |
4866 |
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Permanent link to this record |
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Author |
Li, L.L.; Partoens, B.; Peeters, F.M. |
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Title |
Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
97 |
Issue |
15 |
Pages |
155424 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found. |
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Corporate Author |
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Thesis |
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Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
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Language |
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Wos |
000430459400005 |
Publication Date |
2018-04-20 |
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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 |
2469-9969; 2469-9950 |
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 |
26 |
Open Access |
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Notes |
; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752 |
Serial |
4988 |
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Permanent link to this record |
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Author |
Bercx, M.; Partoens, B.; Lamoen, D. |
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Title |
Quantitative modeling of secondary electron emission from slow-ion bombardment on semiconductors |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
99 |
Issue |
8 |
Pages |
085413 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as
well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well
as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by
Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we
present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use
first-principles density functional theory calculations to acquire the necessary input and introduce the concept of
electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance
on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain
yield spectra that match closely to the experimental results of Hagstrum. |
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Place of Publication |
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Wos |
000458367800010 |
Publication Date |
2019-02-11 |
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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 |
2469-9950 |
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 |
OpenAccess |
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Notes |
We would like to thank Prof. D. Depla for the useful discussions on the secondary electron yield. Furthermore, we acknowledge financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWOVlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 3.836 |
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Call Number |
EMAT @ emat @UA @ admin @ c:irua:157174 |
Serial |
5154 |
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Permanent link to this record |
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Author |
Lozano, D.P.; Couet, S.; Petermann, C.; Hamoir, G.; Jochum, J.K.; Picot, T.; Menendez, E.; Houben, K.; Joly, V.; Antohe, V.A.; Hu, M.Y.; Leu, B.M.; Alatas, A.; Said, A.H.; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Piraux, L.; Van de Vondel, J.; Vantomme, A.; Temst, K.; Van Bael, M.J. |
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Title |
Experimental observation of electron-phonon coupling enhancement in Sn nanowires caused by phonon confinement effects |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
99 |
Issue |
6 |
Pages |
064512 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Reducing the size of a superconductor below its characteristic length scales can either enhance or suppress its critical temperature (T-c). Depending on the bulk value of the electron-phonon coupling strength, electronic and phonon confinement effects will play different roles in the modification of T-c. Experimentally disentangling each contribution has remained a challenge. We have measured both the phonon density of states and T-c of Sn nanowires with diameters of 18, 35, and 100 nm in order to quantify the effects of phonon confinement on superconductivity. We observe a shift of the phonon frequency towards the low-energy region and an increase in the electron-phonon coupling constant that can account for the measured increase in T-c. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000459322400005 |
Publication Date |
2019-02-21 |
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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 |
2469-9969; 2469-9950 |
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 would like to thanks Jeroen Scheerder and Wout Keijers for their help and assistance during the low-temperature measurements. This work was supported by the Research Foundation Flanders (FWO), the Concerted Research Action (GOA/14/ 007), the Federation Wallonie-Bruxelles (ARC 13/18-052, Supracryst) and the Fonds de la Recherche Scientifique -FNRS under Grant No. T.0006.16. The authors acknowledge Hercules Stichting (Project Nos. AKUL/13/19 and AKUL/13/25). D.P.L. thanks the FWO for financial support. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:158621 |
Serial |
5212 |
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Permanent link to this record |
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Author |
Sabzalipour, A.; Partoens, B. |
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Title |
Anomalous Hall effect in magnetic topological insulators : semiclassical framework |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
100 |
Issue |
3 |
Pages |
035419 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The anomalous Hall effect (AHE) is studied on the surface of a 3D magnetic topological insulator. By applying a modified semiclassical framework, all three contributions to the AHE, the Berry curvature effect, the side jump effect and the skew scattering effects are systematically treated, and analytical expressions for the conductivities are obtained in terms of the Fermi level, the spatial orientation of the surface magnetization and the concentration of magnetic and nonmagnetic impurities. We demonstrate that the AHE can change sign by altering the orientation of the surface magnetization, the concentration of the impurities and also the position of the Fermi level, in agreement with recent experimental observations. We show how each contribution to the AHE, or even the whole AHE, can be turned off by properly adjusting the given parameters. For example, one can turn off the anomalous hall conductivity in a system with in-plane magnetization by pushing the system into the fully metallic regime. |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000475499200007 |
Publication Date |
2019-07-15 |
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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 |
2469-9969; 2469-9950 |
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 |
2 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:161219 |
Serial |
5406 |
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Permanent link to this record |
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Author |
Houben, K.; Jochum, J.K.; Lozano, D.P.; Bisht, M.; Menendez, E.; Merkel, D.G.; Ruffer, R.; Chumakov, A., I; Roelants, S.; Partoens, B.; Milošević, M.V.; Peeters, F.M.; Couet, S.; Vantomme, A.; Temst, K.; Van Bael, M.J. |
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Title |
In situ study of the \alpha-Sn to \beta-Sn phase transition in low-dimensional systems : phonon behavior and thermodynamic properties |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
100 |
Issue |
7 |
Pages |
075408 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The densities of phonon states of thin Sn films on InSb substrates are determined during different stages of the alpha-Sn to beta-Sn phase transition using nuclear inelastic x-ray scattering. The vibrational entropy and internal energy per atom as a function of temperature are obtained by numerical integration of the phonon density of states. The free energy as a function of temperature for the nanoscale samples is compared to the free energy obtained from ab initio calculations of bulk tin in the alpha-Sn and beta-Sn phase. In thin films this phase transition is governed by the interplay between the vibrational behavior of the film (the phase transition is driven by the vibrational entropy) and the stabilizing influence of the substrate (which depends on the film thickness). This brings a deeper understanding of the role of lattice vibrations in the phase transition of nanoscale Sn. |
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Place of Publication |
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Wos |
000478992800005 |
Publication Date |
2019-08-08 |
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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 |
2469-9969; 2469-9950 |
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 Research Foundation Flanders (FWO) and the Concerted Research Action (Grant No. GOA14/007). K.H., S.C., D.P.L., and E.M. wish to thank the FWO for financial support. The authors gratefully acknowledge the European Synchrotron Radiation Facility (ESRF) for the granted beam time and the use of the in situ UHV preparation chamber. The authors thank B. Opperdoes for technical support and T. Peissker and R. Lieten for fruitful discussions. ; |
Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:161836 |
Serial |
5416 |
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Permanent link to this record |
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Author |
Park, K.; De Beule, C.; Partoens, B. |
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Title |
The ageing effect in topological insulators : evolution of the surface electronic structure of Bi2Se3 upon K adsorption |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
15 |
Issue |
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Pages |
113031-16 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Topological insulators (TIs) have attracted a lot of interest in recent years due to their topologically protected surface states, as well as exotic proximity-induced phenomena and device applications for TI heterostructures. Since the first experimental studies of TIs, angle-resolved photoemission spectra (ARPES) showed that the electronic structure of the topological surface states significantly changes as a function of time after cleavage. The origin and underlying mechanism of this ageing effect are still under debate, despite its importance. Here we investigate the evolution of the surface Dirac cone for Bi2Se3 films upon asymmetric potassium (K) adsorption, using density-functional theory and a tight-binding model. We find that the K adatoms induce short-ranged downward band bending within 2-3 nm from the surface, due to charge transfer from the adatoms to the TI. These findings are in contrast to earlier proposals in the literature, that propose a long-ranged downward band bending up to 15 nm from the surface. Furthermore, as the charge transfer increases, we find that a new Dirac cone, localized slightly deeper into the TI than the original one, appears at the K-adsorbed surface, originating from strong Rashba-split conduction-band states. Our results suggest possible reinterpretations of experiments because the new Dirac cone might have been observed in ARPES measurements instead of the original one that appears immediately after cleavage. Our findings are consistent with ARPES data and provide insight into building TI-heterostructure devices by varying the band-bending potential or film thickness. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000326876100006 |
Publication Date |
2013-11-13 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.786 |
Times cited |
45 |
Open Access |
|
|
|
Notes |
; KP was supported by National Science Foundation grant numbers DMR-0804665 and DMR-1206354 and SDSC Trestles under DMR060009N. CDB was supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.786; 2013 IF: 3.671 |
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|
Call Number |
UA @ lucian @ c:irua:112707 |
Serial |
84 |
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Permanent link to this record |
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Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M. |
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Title |
Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4 |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
|
Volume |
13 |
Issue |
6 |
Pages |
063002-063002,11 |
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|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials. |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000292137500002 |
Publication Date |
2011-06-03 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.786 |
Times cited |
98 |
Open Access |
|
|
|
Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.786; 2011 IF: 4.177 |
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Call Number |
UA @ lucian @ c:irua:89555 |
Serial |
1008 |
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Permanent link to this record |
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Author |
Apolinario, S.W.S.; Partoens, B.; Peeters, F.M. |
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Title |
Structural and dynamical aspects of small three-dimensional spherical Coulomb clusters |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
9 |
Issue |
|
Pages |
283,1-29 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000249112500001 |
Publication Date |
2007-08-25 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.786 |
Times cited |
44 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 3.786; 2007 IF: 3.264 |
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Call Number |
UA @ lucian @ c:irua:66120 |
Serial |
3193 |
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Permanent link to this record |
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Author |
Kong, M.; Partoens, B.; Peeters, F.M. |
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Title |
Structural, dynamical and melting properties of two-dimensional clusters of complex plasmas |
Type |
A1 Journal article |
|
Year |
2003 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
5 |
Issue |
|
Pages |
23,1-17 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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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 |
Bristol |
Editor |
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Language |
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Wos |
000181548000008 |
Publication Date |
2003-03-15 |
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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 |
|
Series Issue |
|
Edition |
|
|
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ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.786 |
Times cited |
67 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.786; 2003 IF: 2.480 |
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Call Number |
UA @ lucian @ c:irua:62452 |
Serial |
3232 |
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Permanent link to this record |
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Author |
Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. |
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Title |
Three-dimensional electron-hole superfluidity in a superlattice close to room temperature |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
6 |
Pages |
060503 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers. |
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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 |
000562320700001 |
Publication Date |
2020-08-25 |
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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 |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:172064 |
Serial |
6628 |
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Permanent link to this record |
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Author |
Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. |
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Title |
First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ |
Type |
A1 Journal article |
|
Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
105 |
Issue |
1 |
Pages |
014107 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases. |
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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 |
000747398100004 |
Publication Date |
2022-01-24 |
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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 |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.7 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
|
Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:186388 |
Serial |
6994 |
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Permanent link to this record |
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Author |
Claes, J.; Partoens, B.; Lamoen, D. |
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Title |
Decoupled DFT-1/2 method for defect excitation energies |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys. Rev. B |
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Volume |
108 |
Issue |
12 |
Pages |
125306 |
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Keywords |
A1 Journal Article; Condensed Matter Theory (CMT) ; |
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Abstract |
The DFT-1/2 method is a band-gap correction with GW precision at a density functional theory (DFT) computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels is similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-1/2 method for defects. |
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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 |
001089302800003 |
Publication Date |
2023-09-25 |
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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 |
2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
This work was supported by the FWO (Research Foundation-Flanders), Project No. G0D1721N. This work was performed in part using HPC resources from the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government department EWI (Economie, Wetenschap & Innovatie). |
Approved |
Most recent IF: 3.7; 2023 IF: 3.836 |
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Call Number |
CMT @ cmt @c:irua:201287 |
Serial |
8976 |
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Permanent link to this record |
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Author |
Slachmuylders, A.F.; Partoens, B.; Peeters, F.M.; Magnus, W. |
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Title |
Effect of a metallic gate on the energy levels of a shallow donor |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
92 |
Issue |
8 |
Pages |
083104,1-3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
000254297300074 |
Publication Date |
2008-02-27 |
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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 |
|
Series Issue |
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Edition |
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|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
14 |
Open Access |
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|
Notes |
|
Approved |
Most recent IF: 3.411; 2008 IF: 3.726 |
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Call Number |
UA @ lucian @ c:irua:69618 |
Serial |
792 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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Title |
Graphene: a perfect nanoballoon |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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|
Volume |
93 |
Issue |
19 |
Pages |
193107,1-193107,3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes. |
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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 |
000260944100090 |
Publication Date |
2008-11-12 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
295 |
Open Access |
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|
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). |
Approved |
Most recent IF: 3.411; 2008 IF: 3.726 |
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Call Number |
UA @ lucian @ c:irua:73196 |
Serial |
1368 |
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Permanent link to this record |
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Author |
Čukarić, N.A.; Tadić, M.Z.; Partoens, B.; Peeters, F.M. |
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Title |
The interband optical absorption in silicon quantum wells : application of the 30-band k . p model |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
104 |
Issue |
24 |
Pages |
242103 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
000337915000033 |
Publication Date |
2014-06-18 |
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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 |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.411 |
Times cited |
1 |
Open Access |
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|
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 |
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Call Number |
UA @ lucian @ c:irua:118448 |
Serial |
1689 |
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Permanent link to this record |
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Author |
Payette, C.; Partoens, B.; Yu, G.; Gupta, J.A.; Austing, D.G.; Nair, S.V.; Amaha, S.; Tarucha, S. |
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Title |
Modeling single-particle energy levels and resonance currents in a coherent electronic quantum dot mixer |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
94 |
Issue |
22 |
Pages |
222101,1-22101,3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present model calculations based on a coherent tunneling picture, which reproduce well both the single-particle energy level position and the resonant current strength at two typical anticrossings, one involving two levels and the other three levels in a coherent mixer composed of two weakly coupled vertical quantum dots. An essential ingredient is the inclusion of higher degree terms to account for deviations from an ideal elliptical parabolic confining potential in realistic dots. We also calculate density plots of the mixed states for the modified potential. |
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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 |
000266674300024 |
Publication Date |
2009-06-01 |
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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 |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.411 |
Times cited |
5 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 3.411; 2009 IF: 3.554 |
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Call Number |
UA @ lucian @ c:irua:77380 |
Serial |
2139 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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Title |
Paramagnetic adsorbates on graphene: a charge transfer analysis |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
92 |
Issue |
24 |
Pages |
243125,1-3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics. |
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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 |
000256934900099 |
Publication Date |
2008-06-24 |
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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 |
|
Series Issue |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.411 |
Times cited |
79 |
Open Access |
|
|
|
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged. |
Approved |
Most recent IF: 3.411; 2008 IF: 3.726 |
|
|
Call Number |
UA @ lucian @ c:irua:69619 |
Serial |
2552 |
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Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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Title |
Phonons in Ge nanowires |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
95 |
Issue |
12 |
Pages |
122110,1-122110,3 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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|
Abstract |
The phonon spectra of thin freestanding, hydrogen passivated, Ge nanowires are calculated by ab initio techniques. The effect of confinement on the phonon modes as caused by the small diameters of the wires is investigated. Confinement causes a hardening of the optical modes and a softening of the longitudinal acoustic modes. The stability of the nanowires, undoped or doped with B or P atoms, is investigated using the obtained phonon spectra. All considered wires were stable, except for highly doped, very thin nanowires. |
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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 |
|
Wos |
000270243800035 |
Publication Date |
2009-09-25 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.411 |
Times cited |
12 |
Open Access |
|
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|
Notes |
|
Approved |
Most recent IF: 3.411; 2009 IF: 3.554 |
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|
Call Number |
UA @ lucian @ c:irua:79307 |
Serial |
2606 |
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Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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Title |
Properties of B and P doped Ge nanowires |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
90 |
Issue |
|
Pages |
263103,1-3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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 |
|
Wos |
000247625500068 |
Publication Date |
2007-06-25 |
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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 |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
35 |
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 3.411; 2007 IF: 3.596 |
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|
Call Number |
UA @ lucian @ c:irua:69642 |
Serial |
2728 |
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Permanent link to this record |
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Author |
Saniz, R.; Dixit, H.; Lamoen, D.; Partoens, B. |
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Title |
Quasiparticle energies and uniaxial pressure effects on the properties of SnO2 |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
97 |
Issue |
|
Pages |
261901-261901,3 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter. |
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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 |
000285768100015 |
Publication Date |
2010-12-28 |
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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 |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
23 |
Open Access |
|
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|
Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.411; 2010 IF: 3.841 |
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|
Call Number |
UA @ lucian @ c:irua:85759 |
Serial |
2803 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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Title |
Tunable double Dirac cone spectrum in bilayer \alpha-graphyne |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
103 |
Issue |
1 |
Pages |
013105-4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Monolayer alpha-graphyne was recently proposed as a new all-carbon material having an electronic spectrum consisting of Dirac cones. Based on a first-principles investigation of bilayer alpha-graphyne, we show that the electronic band structure is qualitatively different from its monolayer form and depends crucially on the stacking mode of the two layers. Two stable stacking modes are found: a configuration with a gapless parabolic band structure, similar to AB stacked bilayer graphene, and another one which exhibits a doubled Dirac-cone spectrum. The latter can be tuned by an electric field with a gap opening rate of 0.3 eA. (C) 2013 AIP Publishing LLC. |
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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 |
000321497200032 |
Publication Date |
2013-07-01 |
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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 |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
58 |
Open Access |
|
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the ESF EuroGRAPHENE project CONGRAN. ; |
Approved |
Most recent IF: 3.411; 2013 IF: 3.515 |
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Call Number |
UA @ lucian @ c:irua:109821 |
Serial |
3740 |
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Permanent link to this record |
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Author |
Peelaers, H.; Hernández-Nieves, A.D.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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Title |
Vibrational properties of graphene fluoride and graphane |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
98 |
Issue |
5 |
Pages |
051914 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp(3) bonded derivatives of graphene have different phonon dispersion relations and phonon densities of states as expected from the different masses associated with the attached atoms of fluorine and hydrogen, respectively. These differences manifest themselves in the predicted temperature behavior of the constant-volume specific heat of both compounds. (C) 2011 American Institute of Physics. [doi:10.1063/1.3551712] |
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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 |
000286988400027 |
Publication Date |
2011-02-02 |
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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 |
0003-6951; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
66 |
Open Access |
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|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-V1), the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Contract No. FW /08/01). A.D.H.-N. is also supported by ANPCyT (under Grant No. PICT2008-2236) ; |
Approved |
Most recent IF: 3.411; 2011 IF: 3.844 |
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Call Number |
UA @ lucian @ c:irua:105604 |
Serial |
3844 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Vercauteren, S.; Partoens, B. |
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Title |
Band alignment of lateral two-dimensional heterostructures with a transverse dipole |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
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Volume |
110 |
Issue |
110 |
Pages |
181602 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
It was recently shown that the electronic band alignment in lateral two-dimensional heterostructures is strongly dependent on the system geometry, such as heterostructure width and layer thickness. This is so even in the absence of polar edge terminations because of the appearance of an interface dipole between the two different materials. In this study, this work is expanded to include two-dimensional materials that possess an electronic dipole over their surface, i.e., in the direction transverse to the crystal plane. To this end, a heterostucture consisting of polar hydrofluorinated graphene and non-polar graphane layers is studied with first-principles calculations. As for nonpolar heterostructures, a significant geometry dependence is observed with two different limits for the band offset. For infinitely wide heterostructures, the potential step in the vacuum is equally divided over the two sides of the heterostructure, resulting in a finite potential step in the heterostructure. For infinitely thick heterostructure slabs, on the other hand, the band offset is reduced, similar to the three-dimensional case. |
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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 |
000400931900014 |
Publication Date |
2017-05-01 |
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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 |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
4 |
Open Access |
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|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-VI). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.411 |
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Call Number |
UA @ lucian @ c:irua:143755 |
Serial |
4586 |
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Permanent link to this record |
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Author |
Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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Title |
Stress dependence of the suspended graphene work function : vacuum Kelvin probe force microscopy and density functional theory |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
110 |
Issue |
19 |
Pages |
193101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on work function measurements on graphene, which is exfoliated over a predefined array of wells in silicon oxide, by Kelvin probe force microscopy operating in a vacuum. The obtained graphene sealed microchambers can support large pressure differences, providing controllable stretching of the nearly impermeable graphene membranes. These measurements allow detecting variations of the work function induced by the mechanical stresses in the suspended graphene where the work function varies linearly with the strain and changes by 62 +/- 2 meV for 1 percent of strain. Our related ab initio calculations result in a work function variation that is a factor of 1.4 larger than the experimental value. The limited discrepancy between the theory and the experiment can be accounted for by a charge transfer from the unstrained to the strained graphene regions. Published by AIP Publishing. |
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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 |
000402319200036 |
Publication Date |
2017-05-08 |
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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 |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited |
8 |
Open Access |
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|
Notes |
; The authors wish to thank A. Klekachev (IMEC Leuven, Belgium) for the fabrication of the samples. This work was supported by the Science Foundation-Flanders (FWO, Belgium). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-Department EWI. The Hercules Foundation also funded the scanning probe microscopy equipment. ; |
Approved |
Most recent IF: 3.411 |
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|
Call Number |
UA @ lucian @ c:irua:144279 |
Serial |
4690 |
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Permanent link to this record |
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Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
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Title |
Two distinctive regimes in the charge transport of a magnetic topological ultra thin film |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
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Volume |
22 |
Issue |
12 |
Pages |
123004 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs. |
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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 |
000596436300001 |
Publication Date |
2020-11-11 |
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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 |
|
Series Issue |
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Edition |
|
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ISSN |
1367-2630 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
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|
Notes |
; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.786 |
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Call Number |
UA @ admin @ c:irua:174387 |
Serial |
6701 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. |
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Title |
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
7 |
Issue |
7 |
Pages |
4453-4459 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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|
Abstract |
Doped Cr2O3 has been shown to be a p-type transparent conducting oxide (TCO). Its conductivity, however, is low. As for most p-type TCOs, the main problem is the high effective hole mass due to flat valence bands. We use first-principles methods to investigate whether one can increase the valence band dispersion (i.e. reduce the hole mass) by anion alloying with sulfur, while keeping the band gap large enough for transparency. The alloying concentrations considered are given by Cr(4)SxO(6-x), with x = 1-5. To be able to describe the electronic properties of these materials accurately, we first study Cr2O3, examining critically the accuracy of different density functionals and methods, including PBE, PBE+U, HSE06, as well as perturbative approaches within the GW approximation. Our results demonstrate that Cr4S2O4 has an optical band gap of 3.08 eV and an effective hole mass of 1.8 m(e). This suggests Cr4S2O4 as a new p-type TCO host candidate. |
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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 |
000393751300030 |
Publication Date |
2017-01-16 |
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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 |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.108 |
Times cited |
9 |
Open Access |
OpenAccess |
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|
Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 3.108 |
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Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
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Permanent link to this record |