Microscopic study of the pressure-induced structural phase transition of ZnTe

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Abstract
We have performed ab initio pseudopotential calculations within the local-density approximation to investigate the structural phase transition of ZnTe under pressure. By calculating the total energy, atomic forces, and stress tensors, we theoretically determine the structural phase transition of ZnTe from the zinc-blende to the cinnabar to the orthorhombic structure under increasing pressure, which agrees well with experiment. We demonstrate that rotation of bonds toward lower-symmetry positions occurs at the critical pressure to relieve excessive strain.