Application of Koopmans’ theorem for density functional theory to full valence-band photoemission spectroscopy modeling

2015 ◽  
Vol 149 ◽  
pp. 434-440 ◽  
Author(s):  
Tsung-Lung Li ◽  
Wen-Cai Lu
Keyword(s):  
Density Functional Theory ◽  
Valence Band ◽  
Density Functional ◽  
Photoemission Spectroscopy ◽  
Functional Theory ◽  
Koopmans Theorem

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.

Validation of Koopmans' theorem for density functional theory binding energies

2015 ◽  
Vol 17 (6) ◽  
pp. 4015-4019 ◽  
Author(s):  
Noèlia Pueyo Bellafont ◽  
Francesc Illas ◽  
Paul S. Bagus
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Functional Theory ◽  
Orbital Energies ◽  
Koopmans Theorem

Koopman's theorem does not hold for Kohn–Sham orbital energies but does provide correct shifts with respect to a given reference.

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