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

Authors

RAŞİT AHISKA
Dmytro Freik
Taras Parashchuk
Igor Gorichok

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.

DOI

10.3906/fiz-1301-7

Keywords

Zinc chalcogenides, sphalerite, wurtzite, quantum chemical

First Page

125

Last Page

129

Recommended Citation

AHISKA, RAŞİT; Freik, Dmytro; Parashchuk, Taras; and Gorichok, Igor (2014) "Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals," Turkish Journal of Physics: Vol. 38: No. 1, Article 15. https://doi.org/10.3906/fiz-1301-7
Available at: https://journals.tubitak.gov.tr/physics/vol38/iss1/15