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
From page
125
To page
129
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
Record number
2528863
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