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 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.
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