Records |
Author |
Nelissen, K.; Partoens, B.; Peeters, F.M. |
Title |
Influence of an ellipsoid on the angular order in a two-dimensional cluster |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
Volume |
84 |
Issue |
3 |
Pages |
031405,1-031405,6 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The influence of an ellipsoid on the angular order of two-dimensional classical clusters is investigated through Brownian dynamics simulations. We found the following: (1) The presence of an ellipsoid does not influence the start of the angular melting, but reduces the rate at which the inner rings can rotate with respect to each other. (2) Even a small eccentricity of the ellipsoid leads to a stabilization of the angular order of the system. (3) Depending on the position of the ellipsoid in the cluster, a reentrant behavior in the angular order is observed before full radial melting of the cluster sets in. (4) The ellipsoid can lead to a two-step angular melting process: First, the rotation of the inner rings with respect to each other is hindered by the ellipsoid, but on further increasing the kinetic energy of the system, the ellipsoid just starts to behave as a spherical particle with different mobility. The effect of an ellipsoid on the molten system does not depend crucially on the interparticle interaction, but a softer parabolic confinement reduces the angular stabilization. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000296495000007 |
Publication Date |
2011-09-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.366 |
Times cited |
|
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and CNPq. ; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.366; 2011 IF: 2.255 |
Call Number |
UA @ lucian @ c:irua:93612 |
Serial |
1615 |
Permanent link to this record |
|
|
|
Author |
Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C. |
Title |
Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
Volume |
90 |
Issue |
5 |
Pages |
052139 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self-and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self-and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1/L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
Woodbury (NY) |
Editor |
|
Language |
|
Wos |
000345251500004 |
Publication Date |
2014-12-04 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.366 |
Times cited |
8 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G.0388.11. 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 ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.366; 2014 IF: 2.288 |
Call Number |
UA @ lucian @ c:irua:122134 |
Serial |
700 |
Permanent link to this record |
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|
|
Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
Title |
Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
28 |
Issue |
28 |
Pages |
195301 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000374394700007 |
Publication Date |
2016-04-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:133611 |
Serial |
4185 |
Permanent link to this record |
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|
|
Author |
Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M. |
Title |
The 30-band k . p theory of valley splitting in silicon thin layers |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
28 |
Issue |
28 |
Pages |
195303 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The valley splitting of the conduction-band states in a thin silicon-on-insulator layer is investigated using the 30-band k . p theory. The system composed of a few nm thick Si layer embedded within thick SiO2 layers is analyzed. The valley split states are found to cross periodically with increasing quantum well width, and therefore the energy splitting is an oscillatory function of the quantum well width, with period determined by the wave vector K-0 of the conduction band minimum. Because the valley split states are classified by parity, the optical transition between the ground hole state and one of those valley split conduction band states is forbidden. The oscillations in the valley splitting energy decrease with electric field and with smoothing of the composition profile between the well and the barrier by diffusion of oxygen from the SiO2 layers to the Si quantum well. Such a smoothing also leads to a decrease of the interband transition matrix elements. The obtained results are well parametrized by the effective two-valley model, but are found to disagree from previous 30-band calculations. This discrepancy could be traced back to the fact that the basis for the numerical solution of the eigenproblem must be restricted to the first Brillouin zone in order to obtain quantitatively correct results for the valley splitting. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000374394700009 |
Publication Date |
2016-04-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
|
Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:133610 |
Serial |
4261 |
Permanent link to this record |
|
|
|
Author |
Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M. |
Title |
Ab initio study of hydrogenic effective mass impurities in Si nanowires |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
29 |
Issue |
29 |
Pages |
095303 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have purely Si character. These results can be rigorously analyzed in the framework of effective mass theory. In the process we resolve some common misconceptions about the physics of hydrogenic shallow impurities, which can be more clearly elucidated in the case of nanowires than would be possible for bulk Si. We also show the importance of correctly describing the effect of dielectric confinement, which is not included in traditional electronic structure calculations, by comparing the obtained results with those of G(0)W(0) calculations. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000395103900002 |
Publication Date |
2017-01-06 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), the NSF MRSEC Program under award No. DMR11-21053, and the Army Research Office (W911NF-13-1-0380). DIB acknowledges financial support from the grant of the Romanian National Authority for Scientific Research, CNCS UEFISCDI, project No. PN-II-RU-TE-2011-3-0085. Ph G acknowledges a research professorship of the Francqui foundation and financial support of the ARC project AIMED and FNRS project HiT4FiT. This research used resources of the Ceci HPC Center funded by F R S-FNRS (Grant No. 2.5020.1) and of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. ; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:142447 |
Serial |
4584 |
Permanent link to this record |
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|
Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
Title |
Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
33 |
Issue |
32 |
Pages |
325702 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities. |
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 |
000666698000001 |
Publication Date |
2021-05-28 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
Not_Open_Access |
Notes |
|
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649 |
Call Number |
UA @ admin @ c:irua:179647 |
Serial |
6974 |
Permanent link to this record |
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Author |
Partoens, B.; Peeters, F.M. |
Title |
Classical artificial two-dimensional atoms: the Thomson model |
Type |
A1 Journal article |
Year |
1997 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
9 |
Issue |
|
Pages |
5383-5393 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
A1997XH14500007 |
Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
52 |
Open Access |
|
Notes |
|
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 1997 IF: 1.479 |
Call Number |
UA @ lucian @ c:irua:19291 |
Serial |
362 |
Permanent link to this record |
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Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
Title |
Exciton states in cylindrical nanowires |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
18 |
Issue |
16 |
Pages |
3951-3966 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000237749000013 |
Publication Date |
2006-04-04 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2006 IF: 2.038 |
Call Number |
UA @ lucian @ c:irua:59473 |
Serial |
1118 |
Permanent link to this record |
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|
Author |
Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M. |
Title |
Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
21 |
Issue |
15 |
Pages |
155301,1-155301,7 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000264708600007 |
Publication Date |
2009-03-18 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
2 |
Open Access |
|
Notes |
|
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2009 IF: 1.964 |
Call Number |
UA @ lucian @ c:irua:76412 |
Serial |
1384 |
Permanent link to this record |
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000275496600010 |
Publication Date |
2010-03-13 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
|
Notes |
Iwt; Fwo; Bof-Nio |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2010 IF: 2.332 |
Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
Permanent link to this record |
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Author |
Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. |
Title |
Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
24 |
Issue |
20 |
Pages |
205503-205503,9 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000303507100009 |
Publication Date |
2012-04-27 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
113 |
Open Access |
|
Notes |
Iwt; Fwo |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2012 IF: 2.355 |
Call Number |
UA @ lucian @ c:irua:98222 |
Serial |
1017 |
Permanent link to this record |
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Author |
Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. |
Title |
Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
24 |
Issue |
13 |
Pages |
135302-135302,10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000302120100007 |
Publication Date |
2012-03-06 |
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 |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2012 IF: 2.355 |
Call Number |
UA @ lucian @ c:irua:97763 |
Serial |
1479 |
Permanent link to this record |
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|
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
25 |
Issue |
41 |
Pages |
415503 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000324920400011 |
Publication Date |
2013-09-24 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
|
Notes |
FWO;Hercules |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2013 IF: 2.223 |
Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
Permanent link to this record |
|
|
|
Author |
Dixit, H.; Lamoen, D.; Partoens, B. |
Title |
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
25 |
Issue |
3 |
Pages |
035501-35505 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000313100500010 |
Publication Date |
2012-12-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
|
Notes |
Fwo |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2013 IF: 2.223 |
Call Number |
UA @ lucian @ c:irua:105296 |
Serial |
2801 |
Permanent link to this record |
|
|
|
Author |
Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. |
Title |
Electronic and optical properties of core-shell nanowires in a magnetic field |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
26 |
Issue |
9 |
Pages |
095501-95512 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electronic and optical properties of zincblende nanowires are investigated in the presence of a uniform magnetic field directed along the [001] growth direction within the k . p method. We focus our numerical study on core-shell nanowires consisting of the III-V materials GaAs, AlxGa1-xAs and AlyGa1-y/0.51In0.49P. Nanowires with electrons confined in the core exhibit a Fock-Darwin-like spectrum, whereas nanowires with electrons confined in the shell show Aharonov-Bohm oscillations. Thus, by properly choosing the core and the shell materials of the nanowire, the optical properties in a magnetic field can be tuned in very different ways. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000331954500006 |
Publication Date |
2014-02-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2014 IF: 2.346 |
Call Number |
UA @ lucian @ c:irua:115845 |
Serial |
998 |
Permanent link to this record |
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|
|
Author |
Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. |
Title |
Hydrogen adsorption on nitrogen and boron doped graphene |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
27 |
Issue |
27 |
Pages |
425502 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
|
Language |
English |
Wos |
000362573500008 |
Publication Date |
2015-10-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
20 |
Open Access |
|
Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl). MP gratefully acknowledges the Condensed Matter Theory group at Universiteit Antwerpen for the hospitality during his stay. |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.649; 2015 IF: 2.346 |
Call Number |
c:irua:128759 |
Serial |
3971 |
Permanent link to this record |
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|
|
Author |
Vos, W.; de Backer, J.; Devolder, A.; Vanderveken, O.; Verhulst, S.; Salgado, R.; Germonpré, P.; Partoens, B.; Wuyts, F.; Parizel, P.; de Backer, W. |
Title |
Correlation between severity of sleep apnea and upper airway morphology based on advanced anatomical and functional imaging |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Journal of biomechanics |
Abbreviated Journal |
J Biomech |
Volume |
40 |
Issue |
10 |
Pages |
2207-2213 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP); Translational Neurosciences (TNW) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000248468000011 |
Publication Date |
2006-12-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9290; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.664 |
Times cited |
86 |
Open Access |
|
Notes |
|
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.664; 2007 IF: 2.897 |
Call Number |
UA @ lucian @ c:irua:62425 |
Serial |
523 |
Permanent link to this record |
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|
|
Author |
Korneychuk, S.; Partoens, B.; Guzzinati, G.; Ramaneti, R.; Derluyn, J.; Haenen, K.; Verbeeck, J. |
Title |
Exploring possibilities of band gap measurement with off-axis EELS in TEM |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
Volume |
189 |
Issue |
189 |
Pages |
76-84 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
A technique to measure the band gap of dielectric materials with high refractive index by means of energy electron loss spectroscopy (EELS) is presented. The technique relies on the use of a circular (Bessel) aperture and suppresses Cherenkov losses and surface-guided light modes by enforcing a momentum transfer selection. The technique also strongly suppresses the elastic zero loss peak, making the acquisition, interpretation and signal to noise ratio of low loss spectra considerably better, especially for excitations in the first few eV of the EELS spectrum. Simulations of the low loss inelastic electron scattering probabilities demonstrate the beneficial influence of the Bessel aperture in this setup even for high accelerating voltages. The importance of selecting the optimal experimental convergence and collection angles is highlighted. The effect of the created off-axis acquisition conditions on the selection of the transitions from valence to conduction bands is discussed in detail on a simplified isotropic two band model. This opens the opportunity for deliberately selecting certain transitions by carefully tuning the microscope parameters. The suggested approach is experimentally demonstrated and provides good signal to noise ratio and interpretable band gap signals on reference samples of diamond, GaN and AlN while offering spatial resolution in the nm range. (C) 2018 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000432868500008 |
Publication Date |
2018-03-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0304-3991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.843 |
Times cited |
7 |
Open Access |
OpenAccess |
Notes |
; S.K., B.P. and J.V. acknowledge funding from the “Geconcentreerde Onderzoekacties” (GOA) project “Solarpaint” of the University of Antwerp. S.K. and J.V. also acknowledge the FWO-Vlaanderen for financial support under contract G.0044.13N 'Charge ordering'. Financial support via the Methusalem “NANO” network is acknowledged. GG acknowledges support from a postdoctoral fellowship grant from the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO). ; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.843 |
Call Number |
UA @ lucian @ c:irua:151472UA @ admin @ c:irua:151472 |
Serial |
5026 |
Permanent link to this record |
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|
|
Author |
Van Boxem, R.; Partoens, B.; Verbeeck, J. |
Title |
Rutherford scattering of electron vortices |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
Volume |
89 |
Issue |
3 |
Pages |
032715-32719 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
By considering a cylindrically symmetric generalization of a plane wave, the first-order Born approximation of screened Coulomb scattering unfolds two new dimensions in the scattering problem: transverse momentum and orbital angular momentum of the incoming beam. In this paper, the elastic Coulomb scattering amplitude is calculated analytically for incoming Bessel beams. This reveals novel features occurring for wide-angle scattering and quantitative insights for small-angle vortex scattering. The result successfully generalizes the well-known Rutherford formula, incorporating transverse and orbital angular momentum into the formalism. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000333690500008 |
Publication Date |
2014-03-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1050-2947;1094-1622; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.925 |
Times cited |
34 |
Open Access |
|
Notes |
312483-Esteem2; N246791 – Countatoms; 278510 Vortex; esteem2jra1; esteem2jra3 ECASJO_; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.925; 2014 IF: 2.808 |
Call Number |
UA @ lucian @ c:irua:115562UA @ admin @ c:irua:115562 |
Serial |
2936 |
Permanent link to this record |
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|
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Author |
Van Boxem, R.; Partoens, B.; Verbeeck, J. |
Title |
Inelastic electron-vortex-beam scattering |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
Volume |
91 |
Issue |
91 |
Pages |
032703 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
Recent theoretical and experimental developments in the field of electron-vortex-beam physics have raised questions about what exactly this novelty in the field of electron microscopy (and other fields, such as particle physics) really provides. An important part of the answer to these questions lies in scattering theory. The present investigation explores various aspects of inelastic quantum scattering theory for cylindrically symmetric beams with orbital angular momentum. The model system of Coulomb scattering on a hydrogen atom provides the setting to address various open questions: How is momentum transferred? Do vortex beams selectively excite atoms, and how can one employ vortex beams to detect magnetic transitions? The analytical approach presented here provides answers to these questions. OAM transfer is possible, but not through selective excitation; rather, by pre- and postselection one can filter out the relevant contributions to a specific signal. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
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Language |
|
Wos |
000351035000004 |
Publication Date |
2015-03-16 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1050-2947;1094-1622; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.925 |
Times cited |
31 |
Open Access |
|
Notes |
Fwo; 312483 Esteem2; 278510 Vortex; esteem2jra3 ECASJO; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.925; 2015 IF: 2.808 |
Call Number |
c:irua:123925 c:irua:123925UA @ admin @ c:irua:123925 |
Serial |
1607 |
Permanent link to this record |
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|
|
Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
145 |
Issue |
145 |
Pages |
014101 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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 |
000379584700003 |
Publication Date |
2016-07-05 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 2.965 |
Call Number |
c:irua:134290 |
Serial |
4099 |
Permanent link to this record |
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|
|
Author |
Partoens, B. |
Title |
Spinorbit interactions : hide and seek |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Nature physics |
Abbreviated Journal |
Nat Phys |
Volume |
10 |
Issue |
|
Pages |
333-334 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
It is commonly believed that solids with spatial inversion symmetry do not display spinorbit effects. However, first-principles calculations now reveal unexpected spin structure for centrosymmetric crystals |
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 |
|
Wos |
000335371200003 |
Publication Date |
2014-04-11 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1745-2473; 1745-2481 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
22.806 |
Times cited |
8 |
Open Access |
|
Notes |
|
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 22.806; 2014 IF: 20.147 |
Call Number |
UA @ lucian @ c:irua:141068 |
Serial |
4608 |
Permanent link to this record |
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|
|
Author |
Dabaghmanesh, S.; Saniz, R.; Neyts, E.; Partoens, B. |
Title |
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host |
Type |
A1 Journal article |
Year |
2017 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
7 |
Issue |
7 |
Pages |
4453-4459 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000393751300030 |
Publication Date |
2017-01-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
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 |
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 ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.108 |
Call Number |
UA @ lucian @ c:irua:141543 |
Serial |
4528 |
Permanent link to this record |
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|
|
Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
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 |
Volume |
22 |
Issue |
12 |
Pages |
123004 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000596436300001 |
Publication Date |
2020-11-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1367-2630 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
|
Notes |
; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; |
Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.3; 2020 IF: 3.786 |
Call Number |
UA @ admin @ c:irua:174387 |
Serial |
6701 |
Permanent link to this record |
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|
|
Author |
Leenaerts, O.; Vercauteren, S.; Partoens, B. |
Title |
Band alignment of lateral two-dimensional heterostructures with a transverse dipole |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
110 |
Issue |
110 |
Pages |
181602 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
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 |
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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 ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.411 |
Call Number |
UA @ lucian @ c:irua:143755 |
Serial |
4586 |
Permanent link to this record |
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Author |
Volodin, A.; Van Haesendonck, C.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
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 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
8 |
Open Access |
|
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 ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.411 |
Call Number |
UA @ lucian @ c:irua:144279 |
Serial |
4690 |
Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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 |
000247625500068 |
Publication Date |
2007-06-25 |
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 |
Impact Factor |
3.411 |
Times cited |
35 |
Open Access |
|
Notes |
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Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.411; 2007 IF: 3.596 |
Call Number |
UA @ lucian @ c:irua:69642 |
Serial |
2728 |
Permanent link to this record |
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Author |
Slachmuylders, A.F.; Partoens, B.; Peeters, F.M.; Magnus, W. |
Title |
Effect of a metallic gate on the energy levels of a shallow donor |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
92 |
Issue |
8 |
Pages |
083104,1-3 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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 |
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 |
Impact Factor |
3.411 |
Times cited |
14 |
Open Access |
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Notes |
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Approved ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.411; 2008 IF: 3.726 |
Call Number |
UA @ lucian @ c:irua:69618 |
Serial |
792 |
Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
Title |
Graphene: a perfect nanoballoon |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
93 |
Issue |
19 |
Pages |
193107,1-193107,3 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
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 |
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 ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.411; 2008 IF: 3.726 |
Call Number |
UA @ lucian @ c:irua:73196 |
Serial |
1368 |
Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
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 |
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 |
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 ![sorted by Approved field, ascending order (up)](img/sort_asc.gif) |
Most recent IF: 3.411; 2008 IF: 3.726 |
Call Number |
UA @ lucian @ c:irua:69619 |
Serial |
2552 |
Permanent link to this record |