Title

Ab initio band-structure calculations for alkaline-earth oxides and sulfides

Document Type

Article

Publication Date

1-1-1991

Abstract

The electronic structure of the oxides and sulfides of Mg, Ca, and Sr is computed with use of the self-consistent Hartree-Fock method including correlation. Energy-band structure and density of states are presented and discussed in context with the available experimental and theoretical studies. Our results predict that these materials (except MgS) are direct-band-gap materials. © 1991 The American Physical Society.

Publication Title

Physical Review B

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