High-pressure phase transition and thermodynamic properties of MgSe: Ab initio study

被引：4

作者：

Fu, Hongzhi ^{[1
]}

Liu, WenFang ^{[2
]}

Gao, Tao ^{[3
]}

机构：

[1] Luoyang Normal Coll, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China

[2] Luoyang Normal Coll, Coll Chem & Chem Engn, Luoyang 471022, Peoples R China

[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

CANADIAN JOURNAL OF PHYSICS | 2009年 / 87卷 / 02期

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-STRUCTURE; ELASTIC PROPERTIES; STRUCTURAL-PROPERTIES; 1ST-PRINCIPLES; TRANSFORMATION; INSTABILITIES; CHALCOGENIDES; BRILLOUIN; CONSTANTS; CRYSTALS;

D O I：

10.1139/P09-006

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The transition phase of MgSe from a rock salt structure (B1) to a cesium chloride structure(B2) is investigated by ab initio calculations. The thermodynamic properties of the B1 and B2 structures are obtained through the quasi-harmonic Debye model. Moreover, the dependences of the relative volume V/V-0 on the pressure P, the Debye temperature Q, and heat capacity CV on the pressure P, as well as the heat capacity CV on the temperature T are estimated.

引用

页码：169 / 174

页数：6

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