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

Turkish Journal of Physics

RAŞİT AHISKA¹ 

关键词: Zinc chalcogenides;    sphalerite;    wurtzite;    quantum chemical;   

DOI  :  

学科分类：物理（综合）

来源: Scientific and Technical Research Council of Turkey - TUBITAK

【 摘 要 】

Molecular models of polymorphs modifications of zinc chalcogenides have beendesigned. Based on the results of ab initio quantum chemical calculations ofthe crystal structure of clusters the temperature dependences of the Gibbsenergy of sphalerite and of wurtzite have been found. Phase transformations\"sphalerite-wurtzite\" temperatures have been evaluated.

【 授权许可】

Unknown