Ab initiohigh-pressure structural and electronic properties of ZnS
- 15 March 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 47 (11) , 6299-6303
- https://doi.org/10.1103/physrevb.47.6299
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.Keywords
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