Records |
Author |
Partoens, B.; Schweigert, V.A.; Peeters, F.M. |
Title |
Classical double-layer atoms: artificial molecules |
Type |
A1 Journal article |
Year |
1997 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
Volume |
79 |
Issue |
|
Pages |
3990-3993 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
A1997YF78600048 |
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0031-9007 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.462 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
49 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 8.462; 1997 IF: 6.140 |
Call Number |
UA @ lucian @ c:irua:19280 |
Serial |
364 |
Permanent link to this record |
|
|
|
Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
First-principles study of possible shallow donors in ZnAl2O4 spinel |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
87 |
Issue |
17 |
Pages |
174101-174107 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping. |
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 |
000318653300001 |
Publication Date |
2013-05-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
50 |
Open Access |
|
Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:108769 |
Serial |
1219 |
Permanent link to this record |
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|
|
Author |
Sidor, Y.; Partoens, B.; Peeters, F.M.; Schildermans, N.; Hayne, M.; Moshchalkov, V.V.; Rastelli, A.; Schmidt, O.G. |
Title |
High-field magnetoexcitons in unstrained GaAs/AlxGa1-xAs quantum dots |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
73 |
Issue |
15 |
Pages |
155334,1-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000237155100084 |
Publication Date |
2006-04-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
50 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
Call Number |
UA @ lucian @ c:irua:58275 |
Serial |
1429 |
Permanent link to this record |
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|
|
Author |
Govaerts, K.; Saniz, R.; Partoens, B.; Lamoen, D. |
Title |
van der Waals bonding and the quasiparticle band structure of SnO from first principles |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
87 |
Issue |
23 |
Pages |
235210-235217 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
In this work we have investigated the structural and electronic properties of SnO, which is built up from layers kept together by van der Waals (vdW) forces. The combination of a vdW functional within density functional theory (DFT) and quasiparticle band structure calculations within the GW approximation provides accurate values for the lattice parameters, atomic positions, and the electronic band structure including the fundamental (indirect) and the optical (direct) band gap without the need of experimental or empirical input. A systematic comparison is made between different levels of self-consistency within the GW approach {following the scheme of Shishkin et al. [Phys. Rev. B 75, 235102 (2007)]} and the results are compared with DFT and hybrid functional results. Furthermore, the effect of the vdW-corrected functional as a starting point for the GW calculation of the band gap has been investigated. Finally, we studied the effect of the vdW functional on the electron charge density. |
Address |
|
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 |
000321061000003 |
Publication Date |
2013-07-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
50 |
Open Access |
|
Notes |
IWT; FWO; Hercules |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:109596 |
Serial |
3835 |
Permanent link to this record |
|
|
|
Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
Title |
Phonon band structure of Si nanowires: a stability analysis |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
Volume |
9 |
Issue |
1 |
Pages |
107-111 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Washington |
Editor |
|
Language |
|
Wos |
000262519100020 |
Publication Date |
2008-12-03 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.712 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
51 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 12.712; 2009 IF: 9.991 |
Call Number |
UA @ lucian @ c:irua:76022 |
Serial |
2601 |
Permanent link to this record |
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|
|
Author |
Kong, M.; Partoens, B.; Peeters, F.M. |
Title |
Transition between ground state and metastable states in classical two-dimensional atoms |
Type |
A1 Journal article |
Year |
2002 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
Volume |
65 |
Issue |
4 |
Pages |
046602,1-13 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000175146600036 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1063-651X;1095-3787; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.366 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
51 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.366; 2002 IF: 2.397 |
Call Number |
UA @ lucian @ c:irua:62440 |
Serial |
3697 |
Permanent link to this record |
|
|
|
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 |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
A1997XH14500007 |
Publication Date |
0000-00-00 |
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 ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
52 |
Open Access |
|
Notes |
|
Approved |
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 |
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 |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000275496600010 |
Publication Date |
2010-03-13 |
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 ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
53 |
Open Access |
|
Notes |
Iwt; Fwo; Bof-Nio |
Approved |
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 |
Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B. |
Title |
Strain-induced band gaps in bilayer graphene |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
85 |
Issue |
12 |
Pages |
125403-125403,10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene. |
Address |
|
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000301113200005 |
Publication Date |
2012-03-06 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
53 |
Open Access |
|
Notes |
; The authors would like to acknowledge O. Leenaerts, E. Mariani, K. H. Michel, and J. Schelter for useful discussions. B. V. was financially supported by the Flemish Science Foundation (FWO-Vl). This work was financially supported by the ESF program EuroGraphene under projects CONGRAN and ENTS as well as by the DFG. ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
Call Number |
UA @ lucian @ c:irua:97181 |
Serial |
3168 |
Permanent link to this record |
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|
|
Author |
Szafran, B.; Chwiej, T.; Peeters, F.M.; Bednarek, S.; Adamowski, J.; Partoens, B. |
Title |
Exciton and negative trion dissociation by an external electric field in vertically coupled quantum dots |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
71 |
Issue |
|
Pages |
205316,1-12 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000230244300065 |
Publication Date |
2005-05-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
54 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
Call Number |
UA @ lucian @ c:irua:62439 |
Serial |
1110 |
Permanent link to this record |
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|
|
Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
Title |
Easily doped p-type, low hole effective mass, transparent oxides |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
Volume |
6 |
Issue |
6 |
Pages |
20446 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd, and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass, and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy, and that they will not be compensated by anion vacancies VO or VSe. |
Address |
EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium |
Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
English |
Wos |
000369568900001 |
Publication Date |
2016-02-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.259 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
55 |
Open Access |
|
Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G.0150.13 and of a GOA fund from the University of Antwerp. 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 Hercules Foundation and the Flemish Government–department EWI. |
Approved |
Most recent IF: 4.259 |
Call Number |
c:irua:131611 |
Serial |
4036 |
Permanent link to this record |
|
|
|
Author |
Janssens, K.L.; Partoens, B.; Peeters, F.M. |
Title |
Magneto-excitons in planar type II quantum dots |
Type |
A1 Journal article |
Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
64 |
Issue |
15 |
Pages |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study an exciton in a type-II quantum dot, where the electron is confined in the dot, but the hole is located in the barrier material. The exciton properties are studied as a function of a perpendicular magnetic field using a Hartree-Fock mesh calculation. Our model system consists of a planar quantum disk. Angular momentum (l) transitions are predicted with increasing magnetic field. We, also study the transition from a type-I to a type-H quantum dot which is induced by changing the confinement potential of the hole. For sufficiently large magnetic fields a reentrant behavior is found from l(h) = 0 to l(h) not equal 0 and back to l(h) = 0, which results in a transition from type II to type I. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000171694600068 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
56 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
Call Number |
UA @ lucian @ c:irua:37281 |
Serial |
1900 |
Permanent link to this record |
|
|
|
Author |
Bekaert, J.; Aperis, A.; Partoens, B.; Oppeneer, P.M.; Milošević, M.V. |
Title |
Evolution of multigap superconductivity in the atomically thin limit : strain-enhanced three-gap superconductivity in monolayer MgB2 |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
Volume |
96 |
Issue |
9 |
Pages |
094510 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
Language |
|
Wos |
000410166800008 |
Publication Date |
2017-09-11 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
56 |
Open Access |
|
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 |
Call Number |
UA @ lucian @ c:irua:145623 |
Serial |
4741 |
Permanent link to this record |
|
|
|
Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000321497200032 |
Publication Date |
2013-07-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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 ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
58 |
Open Access |
|
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 |
Call Number |
UA @ lucian @ c:irua:109821 |
Serial |
3740 |
Permanent link to this record |
|
|
|
Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C. |
Title |
The work function of few-layer graphene |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
|
Volume |
29 |
Issue |
3 |
Pages |
035003 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A theoretical and experimental study of the work function of few-layer graphene is reported. The influence of the number of layers on the work function is investigated in the presence of a substrate, a molecular dipole layer, and combinations of the two. The work function of few-layer graphene is almost independent of the number of layers with only a difference between monolayer and multilayer graphene of about 60 meV. In the presence of a charge-donating substrate the charge distribution is found to decay exponentially away from the substrate and this is directly reflected in the work function of few-layer graphene. A dipole layer changes the work function only when placed in between the substrate and few-layer graphene through a change of the charge transfer between the two. |
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 |
000425250600002 |
Publication Date |
2016-11-16 |
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 |
|
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
61 |
Open Access |
|
Notes |
|
Approved |
no |
Call Number |
UA @ admin @ c:irua:164938 |
Serial |
8760 |
Permanent link to this record |
|
|
|
Author |
Peelaers, H.; Hernández-Nieves, A.D.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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] |
Address |
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Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000286988400027 |
Publication Date |
2011-02-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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 ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
66 |
Open Access |
|
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 |
Call Number |
UA @ lucian @ c:irua:105604 |
Serial |
3844 |
Permanent link to this record |
|
|
|
Author |
Kong, M.; Partoens, B.; Peeters, F.M. |
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 |
Volume |
5 |
Issue |
|
Pages |
23,1-17 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000181548000008 |
Publication Date |
2003-03-15 |
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 |
3.786 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
67 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.786; 2003 IF: 2.480 |
Call Number |
UA @ lucian @ c:irua:62452 |
Serial |
3232 |
Permanent link to this record |
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|
|
Author |
Lobato, I.; Partoens, B. |
Title |
Multiple Dirac particles in AA-stacked graphite and multilayers of graphene |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
83 |
Issue |
16 |
Pages |
165429-165429,9 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
Using the tight-binding formalism we show that in the recently experimentally realized AA-stacked graphite in essence two types of massless relativistic Dirac particles are present with a different effective speed of light. We also investigate how the electronic structure evolves from a single graphene sheet into AA-stacked graphite. It is shown that in contrast to AB-stacked graphene layers, the spectrum of AA-stacked graphene layers can be considered as a superposition of single-layer spectra and only particles with a linear spectrum at the Fermi energy around the K point are present. From the evolution of the band overlap we show that 6 multilayers of AA-stacked graphene already behave as AA-stacked graphite. The evolution of the effective speeds of light of the Dirac particles to their bulk values shows exactly the same behavior. The tight-binding parameters we use to describe AA-stacked graphite and multilayers of graphene are obtained by ab initio 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 |
|
Editor |
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Language |
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Wos |
000290113900005 |
Publication Date |
2011-04-21 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
68 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
Call Number |
UA @ lucian @ c:irua:89717 |
Serial |
2225 |
Permanent link to this record |
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|
|
Author |
Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M. |
Title |
First-principles study of transition metal impurities in Si |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
77 |
Issue |
15 |
Pages |
155201,1-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000255457400057 |
Publication Date |
2008-04-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
72 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
Call Number |
UA @ lucian @ c:irua:68846 |
Serial |
1221 |
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 |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000256934900099 |
Publication Date |
2008-06-24 |
Series Editor |
|
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 ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
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 |
Permanent link to this record |
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Author |
de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W. |
Title |
Flow analyses in the lower airways: patient-specific model and boundary conditions |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Medical engineering and physics |
Abbreviated Journal |
Med Eng Phys |
Volume |
30 |
Issue |
7 |
Pages |
872-879 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
Abstract |
Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
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Language |
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Wos |
000259768300009 |
Publication Date |
2007-12-26 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
1350-4533; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.819 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
82 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.819; 2008 IF: 2.216 |
Call Number |
UA @ lucian @ c:irua:71693 |
Serial |
1224 |
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 |
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Wos |
000248468000011 |
Publication Date |
2006-12-19 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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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 ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
86 |
Open Access |
|
Notes |
|
Approved |
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 |
Bals, S.; Van Aert, S.; Romero, C.P.; Lauwaet, K.; Van Bael, M.J.; Schoeters, B.; Partoens, B.; Yuecelen, E.; Lievens, P.; Van Tendeloo, G. |
Title |
Atomic scale dynamics of ultrasmall germanium clusters |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
Volume |
3 |
Issue |
897 |
Pages |
897 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
Starting from the gas phase, small clusters can be produced and deposited with huge flexibility with regard to composition, materials choice and cluster size. Despite many advances in experimental characterization, a detailed morphology of such clusters is still lacking. Here we present an atomic scale observation as well as the dynamical behaviour of ultrasmall germanium clusters. Using quantitative scanning transmission electron microscopy in combination with ab initio calculations, we are able to characterize the transition between different equilibrium geometries of a germanium cluster consisting of less than 25 atoms. Seven-membered rings, trigonal prisms and some smaller subunits are identified as possible building blocks that stabilize the structure. |
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 |
000306099900024 |
Publication Date |
2012-06-12 |
Series Editor |
|
Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
90 |
Open Access |
|
Notes |
Fwo; Iap; Iwt |
Approved |
Most recent IF: 12.124; 2012 IF: 10.015 |
Call Number |
UA @ lucian @ c:irua:100340 |
Serial |
183 |
Permanent link to this record |
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|
|
Author |
Sahin, H.; Sivek, J.; Li, S.; Partoens, B.; Peeters, F.M. |
Title |
Stone-Wales defects in silicene : formation, stability, and reactivity of defect sites |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
88 |
Issue |
4 |
Pages |
045434-45436 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
During the synthesis of ultrathin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphenelike structures results in dramatic changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (similar to 2.4 eV) and Ag(111)-supported (similar to 2.8 eV) silicene and found it to be significantly lower than in graphene (similar to 9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct band gap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW-defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for band gap engineering in silicene-based materials through such defects. |
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 |
000322113300007 |
Publication Date |
2013-07-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
93 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:109805 |
Serial |
3162 |
Permanent link to this record |
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|
|
Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
Title |
Formation and segregation energies of B and P doped and BP codoped silicon nanowires |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
Volume |
6 |
Issue |
12 |
Pages |
2781-2784 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington |
Editor |
|
Language |
|
Wos |
000242786500026 |
Publication Date |
2006-11-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.712 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
94 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 12.712; 2006 IF: 9.960 |
Call Number |
UA @ lucian @ c:irua:62381 |
Serial |
1248 |
Permanent link to this record |
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|
|
Author |
Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. |
Title |
Structural transitions in monolayer MOS2 by lithium adsorption |
Type |
A1 Journal article |
Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
119 |
Issue |
119 |
Pages |
10602-10609 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000354912200051 |
Publication Date |
2015-04-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
96 |
Open Access |
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. 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: 4.536; 2015 IF: 4.772 |
Call Number |
c:irua:126409 |
Serial |
3270 |
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. |
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 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000292137500002 |
Publication Date |
2011-06-03 |
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 |
3.786 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
98 |
Open Access |
|
Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.786; 2011 IF: 4.177 |
Call Number |
UA @ lucian @ c:irua:89555 |
Serial |
1008 |
Permanent link to this record |
|
|
|
Author |
Partoens, B.; Peeters, F.M. |
Title |
Molecule-type phases and Hund's rule in vertically coupled quantum dots |
Type |
A1 Journal article |
Year |
2000 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
Volume |
84 |
Issue |
|
Pages |
4433-4436 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000086941600045 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
8.462 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
99 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 8.462; 2000 IF: 6.462 |
Call Number |
UA @ lucian @ c:irua:28519 |
Serial |
2188 |
Permanent link to this record |
|
|
|
Author |
Avetisyan, A.A.; Partoens, B.; Peeters, F.M. |
Title |
Electric-field control of the band gap and Fermi energy in graphene multilayers by top and back gates |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
Volume |
80 |
Issue |
19 |
Pages |
195401,1-195401,11 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
It is known that a perpendicular electric field applied to multilayers of graphene modifies the electronic structure near the K point and may induce an energy gap in the electronic spectrum which is tunable by the gate voltage. Here we consider a system of graphene multilayers in the presence of a positively charged top and a negatively charged back gate to control independently the density of electrons on the graphene layers and the Fermi energy of the system. The band structure of three- and four-layer graphene systems in the presence of the top and back gates is obtained using a tight-binding approach. A self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We predict that for opposite and equal charges on the top and bottom layers an energy gap is opened at the Fermi level. For an even number of layers this gap is larger than in the case of an odd number of graphene layers. We find that the circular asymmetry of the spectrum, which is a consequence of the trigonal warping, changes the size of the induced electronic gap, even when the total density of the induced electrons on the graphene layers is low. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000272311000087 |
Publication Date |
2009-11-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
106 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
Call Number |
UA @ lucian @ c:irua:80315 |
Serial |
883 |
Permanent link to this record |
|
|
|
Author |
Avetisyan, A.A.; Partoens, B.; Peeters, F.M. |
Title |
Electric field tuning of the band gap in graphene multilayers |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
Volume |
79 |
Issue |
3 |
Pages |
035421,1-035421,7 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
A perpendicular electric field applied to multilayers of graphene modifies the electronic structure near the K point and may induce an energy gap in the electronic spectrum. This gap is tunable by the gate voltage and its size depends on the number of layers. We use a tight-binding approach to calculate the band structure and include a self-consistent calculation in order to obtain the density of charge carriers. Results are presented for systems consisting of three and four layers of graphene. The effect of the circular asymmetry of the band structure on the gap is critically examined. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000262978200119 |
Publication Date |
2009-01-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, ascending order (up)](img/sort_asc.gif) |
106 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
Call Number |
UA @ lucian @ c:irua:75984 |
Serial |
887 |
Permanent link to this record |