Ab initio high-pressure structural and electronic properties of ZnS

Document Type

Article

Publication Date

1-1-1993

Abstract

The total energy of ZnS as a function of unit-cell volume has been calculated for the zinc-blende and rocksalt structures by the first-principles Hartree-Fock linear-combination-of-atomic-orbitals method. The calculated structural properties of both phases and the transition pressure between them agree very well with experiment. The band structure of the high-pressure phase is obtained and discussed in relation to zinc-blende ZnS and other IIB-VIA semiconductors. © 1993 The American Physical Society.

Publication Title

Physical Review B

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