Title of article :
Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals
Author/Authors :
AHISKA, Rasit Gazi Üniversitesi - Faculty of Technology - Department of Electronics and Computer Education, Turkey , FREIK, Dmytro Vasyl Stefanyk PreCarpathian National University - Physical-Chemical Institute, Ukraine , PARASHCHUK, Taras Vasyl Stefanyk PreCarpathian National University - Physical-Chemical Institute, Ukraine , GORICHOK, Igor Vasyl Stefanyk PreCarpathian National University - Physical-Chemical Institute, Ukraine
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.
Keywords :
Zinc chalcogenides , sphalerite , wurtzite , quantum chemical
Journal title :
Turkish Journal of Physics
Journal title :
Turkish Journal of Physics
