Records |
Author |
Sidor, Y.; Partoens, B.; Peeters, F.M.; Maes, J.; Hayne, M.; Fuster, D.; González, Y.; González, L.; Moshchalkov, V.V. |
Title |
Exciton confinement in InAs/InP quantum wires and quantum wells in the presence of a magnetic field |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
76 |
Issue |
|
Pages |
195320,1-9 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000251326800092 |
Publication Date |
2007-11-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
21 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
Call Number |
UA @ lucian @ c:irua:69662 |
Serial |
1111 |
Permanent link to this record |
|
|
|
Author |
Sidor, Y.; Partoens, B.; Peeters, F.M. |
Title |
Exciton in a quantum wire in the presence of parallel and perpendicular magnetic fields |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
71 |
Issue |
|
Pages |
165323,1-9 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000228763100075 |
Publication Date |
2005-04-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
37 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
Call Number |
UA @ lucian @ c:irua:62437 |
Serial |
1112 |
Permanent link to this record |
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|
|
Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
Title |
Exciton states in cylindrical nanowires |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
18 |
Issue |
16 |
Pages |
3951-3966 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000237749000013 |
Publication Date |
2006-04-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
27 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
Call Number |
UA @ lucian @ c:irua:59473 |
Serial |
1118 |
Permanent link to this record |
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|
|
Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
Title |
Excitons and trions in cylindrical nanowires with dielectric mismatch |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
Volume |
5 |
Issue |
7 |
Pages |
2416-2419 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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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 |
000257507200009 |
Publication Date |
2008-02-20 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1862-6351; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:69641 |
Serial |
1127 |
Permanent link to this record |
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|
|
Author |
Sidor, Y.; Partoens, B.; Peeters, F.M.; Ben, T.; Ponce, A.; Sales, D.L.; Molina, S.I.; Fuster, D.; González, L.; González, Y. |
Title |
Excitons in coupled InAs/InP self-assembled quantum wires |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
75 |
Issue |
12 |
Pages |
125120,1-7 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000245330200036 |
Publication Date |
2007-03-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
24 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
Call Number |
UA @ lucian @ c:irua:64293 |
Serial |
1128 |
Permanent link to this record |
|
|
|
Author |
Peeters, F.M.; Janssens, K.L.; Partoens, B. |
Title |
Excitons in single and vertically coupled type II quantum dots in high magnetic fields |
Type |
H1 Book chapter |
Year |
2003 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
117 |
Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
Abstract |
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Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
s.l. |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:62451 |
Serial |
1129 |
Permanent link to this record |
|
|
|
Author |
Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. |
Title |
First-principles investigation of B- and N-doped fluorographene |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
88 |
Issue |
3 |
Pages |
035434-35435 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000322083700002 |
Publication Date |
2013-07-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
16 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:109807 |
Serial |
1210 |
Permanent link to this record |
|
|
|
Author |
Sivek, J.; Leenaerts, O.; Partoens, B.; Peeters, F.M. |
Title |
First-principles investigation of bilayer fluorographene |
Type |
A1 Journal article |
Year |
2012 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
116 |
Issue |
36 |
Pages |
19240-19245 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
Ab initio calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane, and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to that of monolayer fluorographene, but its electronic band gap is significantly larger (about 1 eV). We also calculate the effective masses around the Gamma-point for fluorographene and bilayer fluorographene and find that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as its 2D Young's modulus is approximately 300 N m(-1). |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000308631300022 |
Publication Date |
2012-08-21 |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
39 |
Open Access |
|
Notes |
; This work is supported by the ESF-Eurocores program EuroGRAPHENE (project CONERAN) and the Flemish Science Foundation (FWO-V1). ; |
Approved |
Most recent IF: 4.536; 2012 IF: 4.814 |
Call Number |
UA @ lucian @ c:irua:101842 |
Serial |
1211 |
Permanent link to this record |
|
|
|
Author |
Leenaerts, O.; Peelaers, H.; Hernández-Nieves, A.D.; Partoens, B.; Peeters, F.M. |
Title |
First-principles investigation of graphene fluoride and graphane |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
82 |
Issue |
19 |
Pages |
195436,1-195436,6 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density-functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Youngs moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000284399200004 |
Publication Date |
2010-11-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
367 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-V1), the NOI-BOF of the University of Antwerp, the Belgian Science Policy (IAP), and the collaborative project FWO-MINCyT (Grant No. FW/08/01). A.D.H. also acknowledges support from ANPCyT (Grant No. PICT 2008-2236). ; |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
Call Number |
UA @ lucian @ c:irua:86916 |
Serial |
1212 |
Permanent link to this record |
|
|
|
Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
Title |
First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
117 |
Issue |
117 |
Pages |
015104 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000347958600055 |
Publication Date |
2015-01-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
6 |
Open Access |
|
Notes |
FWO G015013; Hercules |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
Call Number |
c:irua:122064 |
Serial |
1215 |
Permanent link to this record |
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|
|
Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
Title |
First-principles study of doped Si and Ge nanowires |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
Volume |
40 |
Issue |
6 |
Pages |
2169-2171 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000255717400123 |
Publication Date |
2007-12-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.221 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
Call Number |
UA @ lucian @ c:irua:69134 |
Serial |
1217 |
Permanent link to this record |
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|
|
Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
First-principles study of possible shallow donors in ZnAl2O4 spinel |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
87 |
Issue |
17 |
Pages |
174101-174107 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000318653300001 |
Publication Date |
2013-05-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
|
Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:108769 |
Serial |
1219 |
Permanent link to this record |
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|
|
Author |
Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M. |
Title |
First-principles study of transition metal impurities in Si |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
77 |
Issue |
15 |
Pages |
155201,1-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000255457400057 |
Publication Date |
2008-04-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
72 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
Call Number |
UA @ lucian @ c:irua:68846 |
Serial |
1221 |
Permanent link to this record |
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|
|
Author |
de Backer, J.W.; Vos, W.G.; Gorlé, C.D.; Germonpré, P.; Partoens, B.; Wuyts, F.L.; Parizel, P.M.; de Backer, W. |
Title |
Flow analyses in the lower airways: patient-specific model and boundary conditions |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Medical engineering and physics |
Abbreviated Journal |
Med Eng Phys |
Volume |
30 |
Issue |
7 |
Pages |
872-879 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Antwerp Surgical Training, Anatomy and Research Centre (ASTARC); Laboratory Experimental Medicine and Pediatrics (LEMP) |
Abstract |
Computational fluid dynamics (CFD) is increasingly applied in the respiratory domain. The ability to simulate the flow through a bifurcating tubular system has increased the insight into the internal flow dynamics and the particular characteristics of respiratory flows such as secondary motions and inertial effects. The next step in the evolution is to apply the technique to patient-specific cases, in order to provide more information about pathological airways. This study presents a patient-specific approach where both the geometry and the boundary conditions (BC) are based on individual imaging methods using computed tomography (CT). The internal flow distribution of a 73-year-old female suffering from chronic obstructive pulmonary disease (COPD) is assessed. The validation is performed through the comparison of lung ventilation with gamma scintigraphy. The results show that in order to obtain agreement within the accuracy limits of the gamma scintigraphy scan, both the patient-specific geometry and the BC (driving pressure) play a crucial role. A minimal invasive test (CT scan) supplied enough information to perform an accurate CFD analysis. In the end it was possible to capture the pathological features of the respiratory system using the imaging and computational fluid dynamics techniques. This brings the introduction of this new technique in the clinical practice one step closer. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000259768300009 |
Publication Date |
2007-12-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1350-4533; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.819 |
Times cited |
82 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.819; 2008 IF: 2.216 |
Call Number |
UA @ lucian @ c:irua:71693 |
Serial |
1224 |
Permanent link to this record |
|
|
|
Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
Title |
Formation and segregation energies of B and P doped and BP codoped silicon nanowires |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
Volume |
6 |
Issue |
12 |
Pages |
2781-2784 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington |
Editor |
|
Language |
|
Wos |
000242786500026 |
Publication Date |
2006-11-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.712 |
Times cited |
94 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 12.712; 2006 IF: 9.960 |
Call Number |
UA @ lucian @ c:irua:62381 |
Serial |
1248 |
Permanent link to this record |
|
|
|
Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
Title |
Free-standing Si and Ge, and Ge/Si core-shell semiconductor nanowires |
Type |
A1 Journal article |
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 |
Volume |
122 |
Issue |
2 |
Pages |
294-298 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Warszawa |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0587-4246 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
0.469 |
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: 0.469; 2012 IF: 0.531 |
Call Number |
UA @ lucian @ c:irua:101896 |
Serial |
1277 |
Permanent link to this record |
|
|
|
Author |
Partoens, B.; Peeters, F.M. |
Title |
From graphene to graphite: electronic structure around the K point |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
74 |
Issue |
7 |
Pages |
075404,1-11 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000240238800090 |
Publication Date |
2006-08-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
738 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
Call Number |
UA @ lucian @ c:irua:60807 |
Serial |
1282 |
Permanent link to this record |
|
|
|
Author |
De Beule, C.; Partoens, B. |
Title |
Gapless interface states at the junction between two topological insulators |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
87 |
Issue |
11 |
Pages |
115113-115116 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We consider a junction between two topological insulators and calculate the properties of the interface states with an effective low-energy Hamiltonian for topological insulators with a single cone on the surface. This system bears a close resemblance to bilayer graphene, as both result from the hybridization of Dirac cones. We find gapless interface states not only when the helicity directions of the topological surface states are oppositely oriented, but they can also exist if they are equally oriented. Furthermore, we find that the existence of the interface states can be understood from the closing of the bulk gap when the helicity changes orientation. Recently superluminal tachyonic excitations were also claimed to exist at the interface between topological insulators. However, here we show that these interface states do not exist. DOI: 10.1103/PhysRevB.87.115113 |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000316101100002 |
Publication Date |
2013-03-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
|
Notes |
; The authors would like to thank Dr. O. Leenaerts for the helpful discussions. This work was supported by the Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
Call Number |
UA @ lucian @ c:irua:108282 |
Serial |
1316 |
Permanent link to this record |
|
|
|
Author |
Slachmuylders, A.F.; Partoens, B.; Peeters, F.M. |
Title |
Geometry and magnetic-field-induced vortices and antivortices in mesoscopic two-dimensional systems |
Type |
A1 Journal article |
Year |
2005 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
71 |
Issue |
|
Pages |
245405,1-10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000230276900095 |
Publication Date |
2005-06-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2005 IF: 3.185 |
Call Number |
UA @ lucian @ c:irua:62438 |
Serial |
1330 |
Permanent link to this record |
|
|
|
Author |
Peeters, F.M.; Kong, M.; Partoens, B. |
Title |
Geometry induced defects in a confined Wigner lattice |
Type |
P1 Proceeding |
Year |
2002 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
192-195 |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
s.l. |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:62449 |
Serial |
1333 |
Permanent link to this record |
|
|
|
Author |
Amini, M.N.; Leenaerts, O.; Partoens, B.; Lamoen, D. |
Title |
Graphane- and fluorographene-based quantum dots |
Type |
A1 Journal article |
Year |
2013 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
Volume |
117 |
Issue |
31 |
Pages |
16242-16247 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
With the help of first-principles calculations, we investigate graphane/fluorographene heterostructures with special attention for graphane and fluorographene-based quantum dots. Graphane and fluorographene have large electronic band gaps, and we show that their band structures exhibit a strong type-II alignment. In this way, it is possible to obtain confined electron states in fluorographene nanostructures by embedding them in a graphane crystal. Bound hole states can be created in graphane domains embedded in a fluorographene environment. For circular graphane/fluorographene quantum dots, localized states can be observed in the band gap if the size of the radii is larger than approximately 4 to 5 Å. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
Language |
|
Wos |
000323082300046 |
Publication Date |
2013-07-15 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1932-7447;1932-7455; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.536 |
Times cited |
14 |
Open Access |
|
Notes |
FWO; GOW; Hercules |
Approved |
Most recent IF: 4.536; 2013 IF: 4.835 |
Call Number |
UA @ lucian @ c:irua:109457 |
Serial |
1367 |
Permanent link to this record |
|
|
|
Author |
Saniz, R.; Partoens, B.; Peeters, F.M. |
Title |
Green function approach to superconductivity in nanowires |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
85 |
Issue |
14 |
Pages |
144504-144504,7 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000302290700006 |
Publication Date |
2012-04-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
1 |
Open Access |
|
Notes |
; This work was supported by FWO-Vl and the Belgian Science Policy (IAP). ; |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
Call Number |
UA @ lucian @ c:irua:97764 |
Serial |
1381 |
Permanent link to this record |
|
|
|
Author |
Tomecka, D.M.; Kamieniarz, G.; Partoens, B.; Peeters, F.M. |
Title |
Ground state configurations and melting of two-dimensional non-uniformly charged classical clusters |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
21 |
Issue |
15 |
Pages |
155301,1-155301,7 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We consider classical two-dimensional (2D) Coulomb clusters consisting of two species containing five particles with charge q1 and five with charge q2, respectively. Using Monte Carlo and molecular dynamics (MD) simulations, we investigated the ground state configurations as well as radial and angular displacements of particles as a function of temperature and their dependence on the ratio q = q2/q1. We found new configurations and a new multi-step melting behavior for q sufficiently different from the uniform charge limit q = 1. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000264708600007 |
Publication Date |
2009-03-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
2 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.649; 2009 IF: 1.964 |
Call Number |
UA @ lucian @ c:irua:76412 |
Serial |
1384 |
Permanent link to this record |
|
|
|
Author |
Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M. |
Title |
Ground state configurations of vertically coupled quantum rings |
Type |
A1 Journal article |
Year |
2007 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
Volume |
4 |
Issue |
2 |
Pages |
560-562 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
Language |
|
Wos |
000245877200097 |
Publication Date |
2007-02-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1610-1634;1610-1642; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:69665 |
Serial |
1386 |
Permanent link to this record |
|
|
|
Author |
Gonzalez, A.; Partoens, B.; Matulis, A.; Peeters, F.M. |
Title |
Ground-state energy of confined bosons in two dimensions |
Type |
A1 Journal article |
Year |
1999 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
59 |
Issue |
|
Pages |
1653-1656 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000078291000027 |
Publication Date |
2002-07-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 1999 IF: NA |
Call Number |
UA @ lucian @ c:irua:24159 |
Serial |
1387 |
Permanent link to this record |
|
|
|
Author |
Sidor, Y.; Partoens, B.; Peeters, F.M.; Schildermans, N.; Hayne, M.; Moshchalkov, V.V.; Rastelli, A.; Schmidt, O.G. |
Title |
High-field magnetoexcitons in unstrained GaAs/AlxGa1-xAs quantum dots |
Type |
A1 Journal article |
Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
73 |
Issue |
15 |
Pages |
155334,1-8 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
Language |
|
Wos |
000237155100084 |
Publication Date |
2006-04-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
50 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
Call Number |
UA @ lucian @ c:irua:58275 |
Serial |
1429 |
Permanent link to this record |
|
|
|
Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
|
Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
Permanent link to this record |
|
|
|
Author |
Peeters, F.M.; Tadić, M.; Janssens, K.L.; Partoens, B. |
Title |
Hole band engineering in self-assembled quantum dots and molecules |
Type |
H1 Book chapter |
Year |
2004 |
Publication |
|
Abbreviated Journal |
|
Volume |
|
Issue |
|
Pages |
191-202 |
Keywords |
H1 Book chapter; Condensed Matter Theory (CMT) |
Abstract |
|
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
s.l. |
Editor |
|
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; |
Impact Factor |
|
Times cited |
|
Open Access |
|
Notes |
|
Approved |
Most recent IF: NA |
Call Number |
UA @ lucian @ c:irua:62454 |
Serial |
1475 |
Permanent link to this record |
|
|
|
Author |
Kishore, V.V.R.; Čukarić, N.; Partoens, B.; Tadić, M.; Peeters, F.M. |
Title |
Hole subbands in freestanding nanowires : six-band versus eight-band k.p modelling |
Type |
A1 Journal article |
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
24 |
Issue |
13 |
Pages |
135302-135302,10 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electronic structure of GaAs, InAs and InSb nanowires is studied using the six-band and the eight-band k.p models. The effect of the different Luttinger-like parameters (in the eight-band model) on the hole band structure is investigated. Although GaAs nanostructures are often treated within a six-band model because of the large bandgap, it is shown that an eight-band model is necessary for a correct description of its hole spectrum. The camel-back structure usually found in the six-band model is not always present in the eight-band model. This camel-back structure depends on the interaction between light and heavy holes, especially the ones with opposite spin. The latter effect is less pronounced in an eight-band model, but could be very sensitive to the Kane inter-band energy (E-P) value. |
Address ![sorted by Address field, ascending order (up)](img/sort_asc.gif) |
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Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000302120100007 |
Publication Date |
2012-03-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl), Belgian Science Policy (IAP) and the Ministry of Education and Science of Serbia. ; |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
Call Number |
UA @ lucian @ c:irua:97763 |
Serial |
1479 |
Permanent link to this record |
|
|
|
Author |
Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. |
Title |
Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
Volume |
89 |
Issue |
5 |
Pages |
054106-54109 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. |
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Wos |
000332420900001 |
Publication Date |
2014-03-05 |
Series Editor |
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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 |
Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
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Notes |
Fwo; Hercules |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
Call Number |
UA @ lucian @ c:irua:114910 |
Serial |
1487 |
Permanent link to this record |