Publication
Title
Accurate pseudopotential description of the GW bandstructure of ZnO
Author
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.
Language
English
Source (journal)
Computer physics communications. - Amsterdam
Publication
Amsterdam : 2011
ISSN
0010-4655
Volume/pages
182:9(2011), p. 2029-2031
ISI
000292675100062
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Project info
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 05.08.2011
Last edited 03.12.2017
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