Ab initio high-pressure structural and electronic properties of ZnS

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.