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Records |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
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Title |
Water on graphene: hydrophobicity and dipole moment using density functional theory |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
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Volume |
79 |
Issue |
23 |
Pages |
235440,1-235440,5 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment which is in contrast with an ice layer that exhibits a strong dipole moment. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000267699500147 |
Publication Date |
2009-06-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
292 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
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Call Number |
UA @ lucian @ c:irua:77693 |
Serial |
3904 |
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Permanent link to this record |
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Author |
Kong, M.; Partoens, B.; Peeters, F.M. |
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Title |
Topological defects and nonhomogeneous melting of large two-dimensional Coulomb clusters |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
67 |
Issue |
2 |
Pages |
021608,1-8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000181520200051 |
Publication Date |
2003-02-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1063-651X;1095-3787; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
45 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2003 IF: 2.202 |
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Call Number |
UA @ lucian @ c:irua:62441 |
Serial |
3677 |
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Permanent link to this record |
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Author |
Kong, M.; Partoens, B.; Peeters, F.M. |
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Title |
Transition between ground state and metastable states in classical two-dimensional atoms |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
65 |
Issue |
4 |
Pages |
046602,1-13 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000175146600036 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1063-651X;1095-3787; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
51 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2002 IF: 2.397 |
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Call Number |
UA @ lucian @ c:irua:62440 |
Serial |
3697 |
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Permanent link to this record |
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Author |
Van Boxem, R.; Partoens, B.; Verbeeck, J. |
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Title |
Inelastic electron-vortex-beam scattering |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
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Volume |
91 |
Issue |
91 |
Pages |
032703 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000351035000004 |
Publication Date |
2015-03-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1050-2947;1094-1622; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
31 |
Open Access |
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Notes |
Fwo; 312483 Esteem2; 278510 Vortex; esteem2jra3 ECASJO; |
Approved |
Most recent IF: 2.925; 2015 IF: 2.808 |
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Call Number |
c:irua:123925 c:irua:123925UA @ admin @ c:irua:123925 |
Serial |
1607 |
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Permanent link to this record |
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Author |
Van Boxem, R.; Partoens, B.; Verbeeck, J. |
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Title |
Rutherford scattering of electron vortices |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical review : A : atomic, molecular and optical physics |
Abbreviated Journal |
Phys Rev A |
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Volume |
89 |
Issue |
3 |
Pages |
032715-32719 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
By considering a cylindrically symmetric generalization of a plane wave, the first-order Born approximation of screened Coulomb scattering unfolds two new dimensions in the scattering problem: transverse momentum and orbital angular momentum of the incoming beam. In this paper, the elastic Coulomb scattering amplitude is calculated analytically for incoming Bessel beams. This reveals novel features occurring for wide-angle scattering and quantitative insights for small-angle vortex scattering. The result successfully generalizes the well-known Rutherford formula, incorporating transverse and orbital angular momentum into the formalism. |
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Corporate Author |
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Publisher |
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Place of Publication |
Lancaster, Pa |
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Language |
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Wos |
000333690500008 |
Publication Date |
2014-03-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1050-2947;1094-1622; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.925 |
Times cited |
34 |
Open Access |
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Notes |
312483-Esteem2; N246791 – Countatoms; 278510 Vortex; esteem2jra1; esteem2jra3 ECASJO_; |
Approved |
Most recent IF: 2.925; 2014 IF: 2.808 |
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Call Number |
UA @ lucian @ c:irua:115562UA @ admin @ c:irua:115562 |
Serial |
2936 |
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Permanent link to this record |
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Author |
Ravi Kishore, V.V.; Partoens, B.; Peeters, F.M. |
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Title |
Electronic and optical properties of core-shell nanowires in a magnetic field |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
26 |
Issue |
9 |
Pages |
095501-95512 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
000331954500006 |
Publication Date |
2014-02-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
10 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish government. ; |
Approved |
Most recent IF: 2.649; 2014 IF: 2.346 |
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Call Number |
UA @ lucian @ c:irua:115845 |
Serial |
998 |
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Permanent link to this record |
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Author |
Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. |
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Title |
Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
20 |
Pages |
205503-205503,9 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present 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. |
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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 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
113 |
Open Access |
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Notes |
Iwt; Fwo |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:98222 |
Serial |
1017 |
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Permanent link to this record |
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Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
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Title |
Exciton states in cylindrical nanowires |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
18 |
Issue |
16 |
Pages |
3951-3966 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000237749000013 |
Publication Date |
2006-04-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
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Call Number |
UA @ lucian @ c:irua:59473 |
Serial |
1118 |
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Permanent link to this record |
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Author |
Pizzochero, M.; Leenaerts, O.; Partoens, B.; Martinazzo, R.; Peeters, F.M. |
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Title |
Hydrogen adsorption on nitrogen and boron doped graphene |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
27 |
Issue |
27 |
Pages |
425502 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
English |
Wos |
000362573500008 |
Publication Date |
2015-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
20 |
Open Access |
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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 |
Most recent IF: 2.649; 2015 IF: 2.346 |
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Call Number |
c:irua:128759 |
Serial |
3971 |
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Permanent link to this record |
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Author |
Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M. |
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Title |
Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
21 |
Issue |
15 |
Pages |
155301,1-155301,7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
2 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 2009 IF: 1.964 |
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Call Number |
UA @ lucian @ c:irua:76412 |
Serial |
1384 |
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Permanent link to this record |
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Author |
Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. |
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Title |
Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
24 |
Issue |
13 |
Pages |
135302-135302,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
000302120100007 |
Publication Date |
2012-03-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
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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 |
Most recent IF: 2.649; 2012 IF: 2.355 |
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Call Number |
UA @ lucian @ c:irua:97763 |
Serial |
1479 |
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Permanent link to this record |
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Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
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Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
41 |
Pages |
415503 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000324920400011 |
Publication Date |
2013-09-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
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Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
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Permanent link to this record |
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Author |
Dixit, H.; Lamoen, D.; Partoens, B. |
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Title |
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
25 |
Issue |
3 |
Pages |
035501-35505 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
London |
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Wos |
000313100500010 |
Publication Date |
2012-12-12 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
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Notes |
Fwo |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
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Call Number |
UA @ lucian @ c:irua:105296 |
Serial |
2801 |
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Permanent link to this record |
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Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
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Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We present 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. |
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Place of Publication |
London |
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Wos |
000275496600010 |
Publication Date |
2010-03-13 |
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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 |
0953-8984;1361-648X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
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Notes |
Iwt; Fwo; Bof-Nio |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
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Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
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Permanent link to this record |
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Author |
Partoens, B.; Peeters, F.M. |
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Title |
Classical artificial two-dimensional atoms: the Thomson model |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
9 |
Issue |
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Pages |
5383-5393 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Wos |
A1997XH14500007 |
Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
52 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649; 1997 IF: 1.479 |
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Call Number |
UA @ lucian @ c:irua:19291 |
Serial |
362 |
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Permanent link to this record |
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Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
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Title |
Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
28 |
Issue |
28 |
Pages |
195301 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Corporate Author |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000374394700007 |
Publication Date |
2016-04-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649 |
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Call Number |
UA @ lucian @ c:irua:133611 |
Serial |
4185 |
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Permanent link to this record |
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Author |
Cukaric, N.A.; Partoens, B.; Tadic, M.Z.; Arsoski, V.V.; Peeters, F.M. |
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Title |
The 30-band k . p theory of valley splitting in silicon thin layers |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
28 |
Issue |
28 |
Pages |
195303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Corporate Author |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000374394700009 |
Publication Date |
2016-04-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.649 |
Times cited |
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Open Access |
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Notes |
; This work was supported by the Ministry of Education, Science, and Technological Development of Serbia, the Flemish fund for Scientific Research (FWO-Vl), and the Methusalem programme of the Flemish government. ; |
Approved |
Most recent IF: 2.649 |
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Call Number |
UA @ lucian @ c:irua:133610 |
Serial |
4261 |
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Permanent link to this record |
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Author |
Peelaers, H.; Durgun, E.; Partoens, B.; Bilc, D.I.; Ghosez, P.; Van de Walle, C.G.; Peeters, F.M. |
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Title |
Ab initio study of hydrogenic effective mass impurities in Si nanowires |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
29 |
Issue |
29 |
Pages |
095303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
000395103900002 |
Publication Date |
2017-01-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
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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 |
Most recent IF: 2.649 |
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Call Number |
UA @ lucian @ c:irua:142447 |
Serial |
4584 |
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Permanent link to this record |
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Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
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Title |
Charge transport in magnetic topological ultra-thin films : the effect of structural inversion asymmetry |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
33 |
Issue |
32 |
Pages |
325702 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
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Wos |
000666698000001 |
Publication Date |
2021-05-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.649 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:179647 |
Serial |
6974 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M.; Volodin, A.; van Haesendonck, C. |
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Title |
The work function of few-layer graphene |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
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Volume |
29 |
Issue |
3 |
Pages |
035003 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000425250600002 |
Publication Date |
2016-11-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
61 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:164938 |
Serial |
8760 |
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Permanent link to this record |
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Author |
Amini, M.N.; Altantzis, T.; Lobato, I.; Grzelczak, M.; Sánchez-Iglesias, A.; Van Aert, S.; Liz-Marzán, L.M.; Partoens, B.; Bals, S.; Neyts, E.C. |
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Title |
Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Particle and particle systems characterization |
Abbreviated Journal |
Part Part Syst Char |
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Volume |
35 |
Issue |
35 |
Pages |
1800051 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles. |
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Wos |
000441893400002 |
Publication Date |
2018-06-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0934-0866 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.474 |
Times cited |
6 |
Open Access |
OpenAccess |
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Notes |
This work was supported by the European Research Council (grant 335078 COLOURATOM to S.B.). T.A., S.V.A. S.B. and E.C.N., acknowledge funding from the Research Foundation Flanders (FWO, Belgium), through project funding (G.0218.14N and G.0369.15N) and a postdoctoral grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). Mozhgan N. Amini and Thomas Altantzis contributed equally to this work. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara |
Approved |
Most recent IF: 4.474 |
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Call Number |
EMAT @ emat @c:irua:152998UA @ admin @ c:irua:152998 |
Serial |
5010 |
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Permanent link to this record |
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Author |
Janssens, K.L.; Peeters, F.M.; Schweigert, V.A.; Partoens, B. |
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Title |
Magnetic field dependence of the xciton energy in type I and type II quantum disks |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
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Volume |
298 |
Issue |
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Pages |
277-281 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Corporate Author |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000168992800057 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4526; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.386 |
Times cited |
4 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.386; 2001 IF: 0.663 |
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Call Number |
UA @ lucian @ c:irua:34351 |
Serial |
1873 |
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Permanent link to this record |
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Author |
Partoens, B.; Peeters, F.M. |
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Title |
Two vertically coupled quantum dots in a magnetic field |
Type |
A1 Journal article |
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Year |
2001 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
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Volume |
298 |
Issue |
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Pages |
282-286 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Publisher |
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Place of Publication |
Amsterdam |
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Wos |
000168992800058 |
Publication Date |
2002-07-25 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4526; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.386 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.386; 2001 IF: 0.663 |
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Call Number |
UA @ lucian @ c:irua:34350 |
Serial |
3787 |
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Permanent link to this record |
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Author |
Mayda, S.; Monico, L.; Krishnan, D.; De Meyer, S.; Cotte, M.; Garrevoet, J.; Falkenberg, G.; Sandu, I.C.A.; Partoens, B.; Lamoen, D.; Romani, A.; Miliani, C.; Verbeeck, J.; Janssens, K. |
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Title |
A combined experimental and computational approach to understanding CdS pigment oxidation in a renowned early 20th century painting |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Chemistry of materials |
Abbreviated Journal |
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Volume |
35 |
Issue |
24 |
Pages |
10403-10415 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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Abstract |
Cadmium sulfide (CdS)-based yellow pigments have been used in a number of early 20th century artworks, including The Scream series painted by Edvard Munch. Some of these unique paintings are threatened by the discoloration of these CdS-based yellow oil paints because of the oxidation of the original sulfides to sulfates. The experimental data obtained here prove that moisture and cadmium chloride compounds play a key role in promoting such oxidation. To clarify how these two factors effectively prompt the process, we studied the band alignment between CdS, CdCl2, and Cd-(OH)Cl as well as the radicals center dot OH and H3O center dot by density functional theory (DFT) methods. Our results show that a stack of several layers of Cd-(OH)Cl creates a pocket of positive holes at the Cl-terminated surface and a pocket of electrons at the OH-terminated surface by leading in a difference in ionization energy at both surfaces. The resulting band alignment indicates that Cd-(OH)Cl can indeed play the role of an oxidative catalyst for CdS in a moist environment, thus providing an explanation for the experimental evidence. |
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Wos |
001133000900001 |
Publication Date |
2023-12-08 |
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Edition |
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ISSN |
0897-4756; 1520-5002 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
8.6 |
Times cited |
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Open Access |
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Notes |
The experimental research on the cadmium yellow powders/paint mock-ups and The Scream (ca. 1910) was financially supported by the European Union, research projects IPERION-CH (H2020-INFRAIA-2014-2015, GA no. 654028) and IPERION-HS (H2020-INFRAIA-2019-1, GA no. 871034) and the project AMIS within the program Dipartimenti di Eccellenza 2018-2022 (funded by MUR and the University of Perugia). For the beamtime grants received, the authors thank the ESRF-ID21 beamline (experiments HG64 and HG95), the DESY-P06 beamline, a member of the Helmholtz Association HGF (experiments I-20130221 EC and I-20160126 EC), and the project CALIPSOplus under the GA no. 730872 from the E.U. Framework Programme for Research and Innovation Horizon 2020. All of the staff of the MUNCH Museum (Conservation Department) is acknowledged for their collaboration. 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 FWO – Vlaanderen and the Flemish Government, Department EWI. |
Approved |
Most recent IF: 8.6; 2023 IF: 9.466 |
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Call Number |
UA @ admin @ c:irua:202836 |
Serial |
8999 |
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Permanent link to this record |
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Author |
De Sloovere, D.; Safari, M.; Elen, K.; D'Haen, J.; Drozhzhin, O.A.; Abakumov, A.M.; Simenas, M.; Banys, J.; Bekaert, J.; Partoens, B.; Van Bael, M.K.; Hardy, A. |
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Title |
Reduced Na2+xTi4O9 composite : a durable anode for sodium-ion batteries |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
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Volume |
30 |
Issue |
23 |
Pages |
8521-8527 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Sodium-ion batteries (SIBs) are potential cost-effective solutions for stationary energy storage applications. Unavailability of suitable anode materials, however, is one of the important barriers to the maturity of SIBs. Here, we report a Na2+xTi4O9/C composite as a promising anode candidate for SIBs with high capacity and cycling stability. This anode is characterized by a capacity of 124 mAh g(-1) (plus 11 mAh g(-1) contributed by carbon black), an average discharge potential of 0.9 V vs Na/Na+, a good rate capability and a high stability (89% capacity retention after 250 cycles at a rate of 1 degrees C). The mechanisms of sodium insertion/deinsertion and of the formation of Na2+xTi4O9/C are investigated with the aid of various ex/in situ characterization techniques. The in situ formed carbon is necessary for the formation of the reduced sodium titanate. This synthesis method may enable the convenient synthesis of other composites of crystalline phases with amorphous carbon. |
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Wos |
000453489300014 |
Publication Date |
2018-11-29 |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the FWO (Research Foundation Flanders, project G040116). O.A.D. and A.M.A. are grateful to the Russian Science Foundation for financial support (Grant 17-73-30006). The authors acknowledge Pieter Samyn for Raman spectroscopy, Fulya Ulu Okudur for preliminary TEM, Bart Ruttens for XRD, Hilde Pellaers for SEM, Tom Haeldermans for elemental analysis, and Karen Leyssen and Vera Meynen for physisorption measurements. ; |
Approved |
Most recent IF: 9.466 |
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Call Number |
UA @ admin @ c:irua:156235 |
Serial |
5227 |
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Permanent link to this record |
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Author |
Marchetti, A.; Saniz, R.; Krishnan, D.; Rabbachin, L.; Nuyts, G.; De Meyer, S.; Verbeeck, J.; Janssens, K.; Pelosi, C.; Lamoen, D.; Partoens, B.; De Wael, K. |
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Title |
Unraveling the Role of Lattice Substitutions on the Stabilization of the Intrinsically Unstable Pb2Sb2O7Pyrochlore: Explaining the Lightfastness of Lead Pyroantimonate Artists’ Pigments |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
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Volume |
32 |
Issue |
7 |
Pages |
2863-2873 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
The pyroantimonate pigments Naples yellow and lead tin antimonate yellow are recognized as some of the most stable synthetic yellow pigments in the history of art. However, this exceptional lightfastness is in contrast with experimental evidence suggesting that this class of mixed oxides is of semiconducting nature. In this study the electronic structure and light-induced behavior of the lead pyroantimonate pigments were determined by means of a combined multifaceted analytical and computational approach (photoelectrochemical measurements, UV-vis diffuse reflectance spectroscopy, STEM-EDS, STEM-HAADF, and density functional theory calculations). The results demonstrate both the semiconducting nature and the lightfastness of these pigments. Poor optical absorption and minority carrier mobility are the main properties responsible for the observed stability. In addition, novel fundamental insights into the role played by Na atoms in the stabilization of the otherwise intrinsically unstable Pb2Sb2O7 pyrochlore were obtained. |
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Wos |
000526394000016 |
Publication Date |
2020-04-14 |
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Edition |
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ISSN |
0897-4756 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.6 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
Universiteit Antwerpen; Belgian Federal Science Policy Office; |
Approved |
Most recent IF: 8.6; 2020 IF: 9.466 |
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Call Number |
EMAT @ emat @c:irua:168819 |
Serial |
6363 |
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Author |
Bercx, M.; Mayda, S.; Depla, D.; Partoens, B.; Lamoen, D. |
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Title |
Plasmonic effects in the neutralization of slow ions at a metallic surface |
Type |
A1 Journal Article |
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Year |
2023 |
Publication |
Contributions to Plasma Physics |
Abbreviated Journal |
Contrib. Plasma Phys |
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Keywords |
A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; |
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Abstract |
Secondary electron emission is an important process that plays a significant role in several plasma‐related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliable yield data is critical as input for higher‐scale simulations. Here, we build upon our previous work combining density functional theory calculations with a model originally developed by Hagstrum to extend its application to metallic surfaces. As plasmonic effects play a much more important role in the secondary electron emission mechanism for metals, we introduce an approach based on Poisson point processes to include both surface and bulk plasmon excitations to the process. The resulting model is able to reproduce the yield spectra of several available experimental results quite well but requires the introduction of global fitting parameters, which describe the strength of the plasmon interactions. Finally, we use an in‐house developed workflow to calculate the electron yield for a list of elemental surfaces spanning the periodic table to produce an extensive data set for the community and compare our results with more simplified approaches from the literature. |
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Wos |
001067651300001 |
Publication Date |
2023-09-16 |
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Edition |
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ISSN |
0863-1042 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.6 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
We acknowledge the financial support of FWO-Vlaanderen through project G.0216.14N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 1.6; 2023 IF: 1.44 |
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Call Number |
EMAT @ emat @c:irua:200330 |
Serial |
8962 |
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Author |
Partoens, B.; Peeters, F.M. |
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Title |
Artificial atoms and molecules |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physicalia magazine |
Abbreviated Journal |
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Volume |
24 |
Issue |
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Pages |
29 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Gent |
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Wos |
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Publication Date |
0000-00-00 |
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Series Volume |
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Edition |
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ISSN |
0770-0520 |
ISBN |
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Additional Links |
UA library record |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:62455 |
Serial |
152 |
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Author |
Janssens, K.L.; Partoens, B.; Peeters, F.M. |
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Title |
Single and coupled type II quantum dots in magnetic and electric fields |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physicalia magazine |
Abbreviated Journal |
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Volume |
24 |
Issue |
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Pages |
211 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Gent |
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Publication Date |
0000-00-00 |
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ISSN |
0770-0520 |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:62456 |
Serial |
3016 |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
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Title |
Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Acta physica Polonica: A: general physics, solid state physics, applied physics
T2 – WELCOME Scientific Meeting on Hybrid Nanostructures, AUG 28-31, 2011, Torun, POLAND |
Abbreviated Journal |
Acta Phys Pol A |
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Volume |
122 |
Issue |
2 |
Pages |
294-298 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The properties of free-standing silicon and germanium nanowires oriented along the [110] direction are studied using different first principles methods. We show the corrections due to quasi-particles to the band structures obtained using the local-density approximation. The formation energies of B and P doped nanowires are calculated, both in the absence and presence of dangling bond defects and we link these to experimental results. Furthermore, we report on the phonon properties of pure Si and Ge nanowires, as well as Ge/Si core-shell nanowires, and discuss the differences between them. |
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Place of Publication |
Warszawa |
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Publication Date |
0000-00-00 |
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Abbreviated Series Title |
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Edition |
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ISSN |
0587-4246 |
ISBN |
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Additional Links |
UA library record; WoS full record; |
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Impact Factor |
0.469 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 0.469; 2012 IF: 0.531 |
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Call Number |
UA @ lucian @ c:irua:101896 |
Serial |
1277 |
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