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Records |
Links |
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Author |
Baelus, B.J.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
One-dimensional modulation of the superconducting boundary condition for thin superconducting films |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
73 |
Issue |
21 |
Pages |
212503,1-4 |
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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 |
000238696200029 |
Publication Date |
2006-06-07 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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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 |
5 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
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Call Number |
UA @ lucian @ c:irua:59706 |
Serial |
2464 |
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Permanent link to this record |
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Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
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Corporate Author |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000329926700040 |
Publication Date |
2013-12-03 |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
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Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
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Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
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Permanent link to this record |
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Author |
Gonzalez, A.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Padé approximants for the groundstate energy of closed-shell quantum dots |
Type |
A1 Journal article |
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Year |
1997 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
56 |
Issue |
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Pages |
15740-15743 |
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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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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000071251000036 |
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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
18 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 1997 IF: NA |
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Call Number |
UA @ lucian @ c:irua:19270 |
Serial |
2550 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Partoens, B.; Peeters, F.M. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Paramagnetic adsorbates on graphene: a charge transfer analysis |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
92 |
Issue |
24 |
Pages |
243125,1-3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes. © 2008 American Institute of Physics. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000256934900099 |
Publication Date |
2008-06-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
79 |
Open Access |
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Notes |
This work was supported by the Flemish Science Foundation (FWO-Vl), the NOI-BOF of the University of Antwerp, and the Belgian Science Policy (IAP). Discussions with C. Van Alsenoy are gratefully acknowledged. |
Approved |
Most recent IF: 3.411; 2008 IF: 3.726 |
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Call Number |
UA @ lucian @ c:irua:69619 |
Serial |
2552 |
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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. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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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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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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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 |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Phonon band structure of Si nanowires: a stability analysis |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
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Volume |
9 |
Issue |
1 |
Pages |
107-111 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
Washington |
Editor |
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Language |
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Wos |
000262519100020 |
Publication Date |
2008-12-03 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
1530-6984;1530-6992; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.712 |
Times cited |
51 |
Open Access |
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Notes |
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Approved |
Most recent IF: 12.712; 2009 IF: 9.991 |
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Call Number |
UA @ lucian @ c:irua:76022 |
Serial |
2601 |
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Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Phonon band structures of Si nanowires |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
AIP conference proceedings |
Abbreviated Journal |
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Volume |
1199 |
Issue |
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Pages |
323-324 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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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 |
New York |
Editor |
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Language |
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Wos |
000281590800153 |
Publication Date |
2010-01-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
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Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:84891 |
Serial |
2602 |
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Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Phonons in Ge nanowires |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
95 |
Issue |
12 |
Pages |
122110,1-122110,3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The phonon spectra of thin freestanding, hydrogen passivated, Ge nanowires are calculated by ab initio techniques. The effect of confinement on the phonon modes as caused by the small diameters of the wires is investigated. Confinement causes a hardening of the optical modes and a softening of the longitudinal acoustic modes. The stability of the nanowires, undoped or doped with B or P atoms, is investigated using the obtained phonon spectra. All considered wires were stable, except for highly doped, very thin nanowires. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000270243800035 |
Publication Date |
2009-09-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
12 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2009 IF: 3.554 |
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Call Number |
UA @ lucian @ c:irua:79307 |
Serial |
2606 |
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Permanent link to this record |
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Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Properties of B and P doped Ge nanowires |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
90 |
Issue |
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Pages |
263103,1-3 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000247625500068 |
Publication Date |
2007-06-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
35 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.411; 2007 IF: 3.596 |
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Call Number |
UA @ lucian @ c:irua:69642 |
Serial |
2728 |
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Permanent link to this record |
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Author |
Dixit, H.; Lamoen, D.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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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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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 |
000313100500010 |
Publication Date |
2012-12-12 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
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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. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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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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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000275496600010 |
Publication Date |
2010-03-13 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0953-8984;1361-648X; |
ISBN |
|
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 |
Saniz, R.; Dixit, H.; Lamoen, D.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Quasiparticle energies and uniaxial pressure effects on the properties of SnO2 |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
97 |
Issue |
|
Pages |
261901-261901,3 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We calculate the quasiparticle energy spectrum of SnO2 within the GW approximation, properly taking into account the contribution of core levels to the energy corrections. The calculated fundamental gap is of 3.85 eV. We propose that the difference with respect to the experimental optical gap (3.6 eV) is due to excitonic effects in the latter. We further consider the effect applied on uniaxial pressure along the c-axis. Compared to GW, the effect of pressure on the quasiparticle energies and band gap is underestimated by the local-density approximation. The quasiparticle effective masses, however, appear to be well described by the latter. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000285768100015 |
Publication Date |
2010-12-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0003-6951; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.411 |
Times cited |
23 |
Open Access |
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Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.411; 2010 IF: 3.841 |
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Call Number |
UA @ lucian @ c:irua:85759 |
Serial |
2803 |
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Permanent link to this record |
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Author |
Austing, D.G.; Payette, C.; Nair, S.V.; Yu, G.; Gupta, J.A.; Partoens, B.; Amaha, S.; Tarucha, S. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Scheme for coherently quenching resonant current in a three-level quantum dot energy level mixer |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
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Volume |
6 |
Issue |
4 |
Pages |
940-943 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We outline a scheme to create a dark state by three-level mixing that is potentially a useful tool for quantum coherent transport. Magnetic-field-induced intra-dot level mixing can lead to rich quantum superposition phenomena between three approaching single-particle states in a quantum dot when probed by the ground state of an adjacent weakly coupled quantum dot in the single-electron resonant tunnelling regime. The mixing relies on non-negligible anharmonicity and anisotropy in confining potentials of realistic quantum dots. Anti-crossing and transfer of strengths between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance. This is an all-electrical analogue of coherent population trapping seen in three-level-systems from quantum and atom optics. |
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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 |
Berlin |
Editor |
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Language |
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Wos |
000266597600040 |
Publication Date |
2008-12-12 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
1862-6351;1610-1642; |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:86927 |
Serial |
2953 |
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Permanent link to this record |
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Author |
Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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Volume |
74 |
Issue |
1 |
Pages |
45-50 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000311062500009 |
Publication Date |
2012-08-10 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.059 |
Times cited |
36 |
Open Access |
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|
Notes |
Fwo; Bof-Nio |
Approved |
Most recent IF: 2.059; 2013 IF: 1.594 |
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Call Number |
UA @ lucian @ c:irua:101782 |
Serial |
3004 |
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Permanent link to this record |
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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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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 |
Gent |
Editor |
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Language |
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Wos |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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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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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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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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Permanent link to this record |
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Author |
Janssens, K.L.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Single and vertically coupled type-II quantum dots in a perpendicular magnetic field: exciton ground-state properties |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
66 |
Issue |
7 |
Pages |
075314,1-9 |
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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 |
000177969800106 |
Publication Date |
2002-10-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0163-1829;1095-3795; |
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 |
38 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2002 IF: NA |
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Call Number |
UA @ lucian @ c:irua:62430 |
Serial |
3017 |
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Permanent link to this record |
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Author |
Nelissen, K.; Matulis, A.; Partoens, B.; Kong, M.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Spectrum of classical two-dimensional Coulomb clusters |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
73 |
Issue |
1 |
Pages |
016607,1-7 |
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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 |
000235008800095 |
Publication Date |
2006-01-17 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
1539-3755;1550-2376; |
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 |
33 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2006 IF: 2.438 |
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Call Number |
UA @ lucian @ c:irua:56611 |
Serial |
3075 |
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Permanent link to this record |
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Author |
Szumniak, P.; Bednarek, S.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Spin-orbit-mediated manipulation of heavy-hole spin qubits in gated semiconductor nanodevices |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
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Volume |
109 |
Issue |
10 |
Pages |
107201 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A novel spintronic nanodevice is proposed that is able to manipulate the single heavy-hole spin state in a coherent manner. It can act as a single quantum logic gate. The heavy-hole spin transformations are realized by transporting the hole around closed loops defined by metal gates deposited on top of the nanodevice. The device exploits Dresselhaus spin-orbit interaction, which translates the spatial motion of the hole into a rotation of the spin. The proposed quantum gate operates on subnanosecond time scales and requires only the application of a weak static voltage which allows for addressing heavy-hole spin qubits individually. Our results are supported by quantum mechanical time-dependent calculations within the four-band Luttinger-Kohn model. |
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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 |
New York, N.Y. |
Editor |
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Language |
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Wos |
000308295700015 |
Publication Date |
2012-09-05 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.462 |
Times cited |
41 |
Open Access |
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Notes |
; This work was supported by the Grant No. NN202 128337 from the Ministry of Science and Higher Education, as well as by the “Krakow Interdisciplinary PhD-Project in Nanoscience and Advances Nanostructures” operated within the Foundation for Polish Science MPD Programme and cofinanced by European Regional Development Fund, the Belgian Science Policy (IAP), and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 8.462; 2012 IF: 7.943 |
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Call Number |
UA @ lucian @ c:irua:101849 |
Serial |
3094 |
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Permanent link to this record |
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Author |
Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
The spin structure of two vertically coupled quantum dots |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
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Volume |
6 |
Issue |
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Pages |
577-580 |
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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 |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000085770600138 |
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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
1386-9477; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
2.221 |
Times cited |
2 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 2.221; 2000 IF: 0.878 |
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Call Number |
UA @ lucian @ c:irua:28524 |
Serial |
3100 |
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Permanent link to this record |
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Author |
Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Stability of Sb-Te layered structures : first-principles study |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
14 |
Pages |
144114-144114,8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000303115400004 |
Publication Date |
2012-04-23 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
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|
Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
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Call Number |
UA @ lucian @ c:irua:98255 |
Serial |
3129 |
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Permanent link to this record |
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Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
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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 |
Cambridge |
Editor |
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Language |
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Wos |
000323520600029 |
Publication Date |
2013-07-16 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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|
Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
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|
Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
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Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
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Permanent link to this record |
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Author |
Leenaerts, O.; Schoeters, B.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Stable kagome lattices from group IV elements |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
91 |
Issue |
91 |
Pages |
115202 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A thorough investigation of three-dimensional kagome lattices of group IV elements is performed with first-principles calculations. The investigated kagome lattices of silicon and germanium are found to be of similar stability as the recently proposed carbon kagome lattice. Carbon and silicon kagome lattices are both direct-gap semiconductors but they have qualitatively different electronic band structures. While direct optical transitions between the valence and conduction bands are allowed in the carbon case, no such transitions can be observed for silicon. The kagome lattice of germanium exhibits semimetallic behavior but can be transformed into a semiconductor after compression. |
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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 |
|
Editor |
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Language |
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Wos |
000351900700003 |
Publication Date |
2015-03-10 |
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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 ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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Edition |
|
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ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
12 |
Open Access |
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|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government – department EWI. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
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Call Number |
c:irua:125516 |
Serial |
3144 |
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Permanent link to this record |
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Author |
Avetisyan, A.A.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Stacking order dependent electric field tuning of the band gap in graphene multilayers |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
81 |
Issue |
11 |
Pages |
115432,1-115432,7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate in order to independently tune the band gap and the Fermi energy of three and four layer graphene systems. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We found that the gap for trilayer graphene with the ABC stacking is much larger than the corresponding gap for the ABA trilayer. Also we predict that for four layers of graphene the energy gap strongly depends on the choice of stacking, and we found that the gap for the different types of stacking is much larger as compared to the case of Bernal stacking. Trigonal warping changes the size of the induced electronic gap by approximately 30% for intermediate and large values of the induced electron density. |
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Wos |
000276248800145 |
Publication Date |
2010-03-19 |
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ISSN |
1098-0121;1550-235X; |
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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 |
142 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
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Call Number |
UA @ lucian @ c:irua:82274 |
Serial |
3148 |
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Author |
Janssens, K.L.; Partoens, B.; Peeters, F.M. |
![find record details (via OpenURL) openurl](img/xref.gif)
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Title |
Stark shift in single and vertically coupled type-I and type-II quantum dots |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
65 |
Issue |
23 |
Pages |
233301,1-4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Lancaster, Pa |
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Wos |
000176767900018 |
Publication Date |
2002-07-27 |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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ISSN |
0163-1829;1095-3795; |
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 |
43 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2002 IF: NA |
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Call Number |
UA @ lucian @ c:irua:62431 |
Serial |
3150 |
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Author |
Sahin, H.; Sivek, J.; Li, S.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Stone-Wales defects in silicene : formation, stability, and reactivity of defect sites |
Type |
A1 Journal article |
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Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
88 |
Issue |
4 |
Pages |
045434-45436 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000322113300007 |
Publication Date |
2013-07-23 |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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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 |
93 |
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. 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 |
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Call Number |
UA @ lucian @ c:irua:109805 |
Serial |
3162 |
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Permanent link to this record |
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Author |
Verberck, B.; Partoens, B.; Peeters, F.M.; Trauzettel, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Strain-induced band gaps in bilayer graphene |
Type |
A1 Journal article |
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Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
85 |
Issue |
12 |
Pages |
125403-125403,10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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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. |
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Wos |
000301113200005 |
Publication Date |
2012-03-06 |
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Series Issue ![sorted by Series Issue field, ascending order (up)](img/sort_asc.gif) |
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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 |
53 |
Open Access |
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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 |
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Call Number |
UA @ lucian @ c:irua:97181 |
Serial |
3168 |
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Permanent link to this record |
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Author |
Apolinario, S.W.S.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structural and dynamical aspects of small three-dimensional spherical Coulomb clusters |
Type |
A1 Journal article |
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Year |
2007 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
9 |
Issue |
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Pages |
283,1-29 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Bristol |
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Wos |
000249112500001 |
Publication Date |
2007-08-25 |
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ISSN |
1367-2630; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
44 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.786; 2007 IF: 3.264 |
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Call Number |
UA @ lucian @ c:irua:66120 |
Serial |
3193 |
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Permanent link to this record |
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Author |
Kong, M.; Partoens, B.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structural, dynamical and melting properties of two-dimensional clusters of complex plasmas |
Type |
A1 Journal article |
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Year |
2003 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
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Volume |
5 |
Issue |
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Pages |
23,1-17 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Bristol |
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Wos |
000181548000008 |
Publication Date |
2003-03-15 |
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ISSN |
1367-2630; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.786 |
Times cited |
67 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.786; 2003 IF: 2.480 |
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Call Number |
UA @ lucian @ c:irua:62452 |
Serial |
3232 |
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Permanent link to this record |
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Author |
Ferreira, W.P.; Partoens, B.; Peeters, F.M.; Farias, G.A. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
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Title |
Structural phase transitions and unusual melting behavior in a classical two-dimensional Coulomb bound cluster |
Type |
A1 Journal article |
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Year |
2005 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
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Volume |
71 |
Issue |
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Pages |
021501,1-4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Place of Publication |
Lancaster, Pa |
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Wos |
000228245700023 |
Publication Date |
2005-02-09 |
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ISSN |
1539-3755;1550-2376; |
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 |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.366; 2005 IF: 2.418 |
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Call Number |
UA @ lucian @ c:irua:62445 |
Serial |
3251 |
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Author |
Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. |
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Title |
Structural transitions in monolayer MOS2 by lithium adsorption |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
10602-10609 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
Washington, D.C. |
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Wos |
000354912200051 |
Publication Date |
2015-04-07 |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
96 |
Open Access |
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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 |
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Call Number |
c:irua:126409 |
Serial |
3270 |
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Permanent link to this record |