Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals

Abstract

Molecular models of polymorphs modifications of zinc chalcogenides have been designed. Based on the results of ab initio quantum chemical calculations of the crystal structure of clusters the temperature dependences of the Gibbs energy of sphalerite and of wurtzite have been found. Phase transformations "sphalerite-wurtzite" temperatures have been evaluated. © TÜBITAK.