Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study

被引：34

作者：

Alptekin, Sebahaddin ^{[1
]}

机构：

[1] Cankiri Karatekin Univ, Dept Phys, Fac Sci, TR-18100 Cankiri, Turkey

来源：

JOURNAL OF MOLECULAR MODELING | 2011年 / 17卷 / 11期

关键词：

Ab initio calculation; Phase transformation; Semiconductors; Uniaxial stress; TEMPERATURE; GESE;

D O I：

10.1007/s00894-011-1019-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

We study the structural behavior of SnSe under the hydrostatic pressure using a constant pressure ab initio technique. We find SnSe undergoes a structural second order phase transition from the orthorhombic (Pnma) structure to orthorhombic (Cmcm) structure in the constant pressure simulation at 7 GPa which is in good agreement with the recent experimental study. The Cmcm structure is fivefold coordinated. This phase transition is also analyzed from the total energy calculations. Besides, we study the behavior of SnSe under uniaxial stress.

引用

页码：2989 / 2994

页数：6

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