Title

Correlated hartree-fock electronic structure of ZnO and ZnS

Document Type

Article

Publication Date

1-1-1991

Abstract

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 3d-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. © 1991.

Publication Title

Journal of Physics and Chemistry of Solids

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