Records |
Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
Accurate pseudopotential description of the GW bandstructure of ZnO |
Type |
A1 Journal article |
Year |
2011 |
Publication |
Computer physics communications |
Abbreviated Journal |
Comput Phys Commun |
Volume |
182 |
Issue |
9 |
Pages |
2029-2031 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present the GW band structure of ZnO in its wurtzite (WZ), zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. We have used a Zn20+ pseudopotential which is essential for the adequate treatment of the exchange interaction in the self-energy. The accuracy of the pseudopotential used is also discussed. The effect of the pd hybridization on the GW corrections to the band gap is correlated by comparing the ZB and RS phase. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000292675100062 |
Publication Date |
2011-02-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0010-4655; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.936 |
Times cited |
18 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.936; 2011 IF: 3.268 |
Call Number |
UA @ lucian @ c:irua:90761 |
Serial |
51 |
Permanent link to this record |
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|
Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000275496600010 |
Publication Date |
2010-03-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
|
Notes |
Iwt; Fwo; Bof-Nio |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
Permanent link to this record |