scholarly journals CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

2005 ◽  
Vol 7 ◽  
pp. 126-126 ◽  
Author(s):  
Patrick Rinke ◽  
Abdallah Qteish ◽  
Jörg Neugebauer ◽  
Christoph Freysoldt ◽  
Matthias Scheffler
Keyword(s):  
Density Functional Theory ◽  
Valence Band ◽  
Density Functional ◽  
Compound Semiconductors ◽  
Functional Theory ◽  
Exact Exchange

Accurate polymer polarizabilities with exact exchange density-functional theory

2003 ◽  
Vol 119 (21) ◽  
pp. 11001-11004 ◽  
Author(s):  
Paula Mori-Sánchez ◽  
Qin Wu ◽  
Weitao Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Exact Exchange

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

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