Title
Accurate pseudopotential description of the GW bandstructure of ZnO Accurate pseudopotential description of the GW bandstructure of ZnO
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Computer. Automation
Source (journal)
Computer physics communications. - Amsterdam
Volume/pages
182(2011) :9 , p. 2029-2031
ISSN
0010-4655
ISI
000292675100062
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
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