Correlated hartree-fock electronic structure of ZnO and ZnS

The band structures of ZnO and ZnS have been calculated by an all-electron Hartree-Fock method including correlation corrections. The goal is to evaluate the applicability to polar semiconductors of this highly efficient computational method, which was originally designed for closed-shell ionic syst...

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Bibliographic Details
Published in:The Journal of physics and chemistry of solids 1991, Vol.52 (6), p.755-760
Main Authors: Jaffe, J.E., Pandey, Ravindra, Kunz, A.B.
Format: Article
Language:English
Subjects:
band gap anomaly
band structure
Condensed matter: electronic structure, electrical, magnetic, and optical properties
correlation
Electron states
Exact sciences and technology
Hartree-Fock
p-d hybridization
Physics
Theories and models of many electron systems
ZnO
ZnS
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Summary:The band structures of ZnO and ZnS have been calculated by an all-electron Hartree-Fock method including correlation corrections. The goal is to evaluate the applicability to polar semiconductors of this highly efficient computational method, which was originally designed for closed-shell ionic systems, and to study the role of Zn 3 d-band states in the electronic and optical properties of these materials. Comparison is made to the results of other calculations and to optical and photoemission data.
ISSN:0022-3697
1879-2553
DOI:10.1016/0022-3697(91)90073-9