First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted...

Full description

Saved in:
Bibliographic Details
Published inChinese physics B Vol. 20; no. 4; pp. 415 - 420
Main Author 郝爱民 周铁军 朱岩 张新宇 刘日平
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.04.2011
Subjects
密度泛函理论
弹性常数
德拜温度
热力学性质
电子化
第一原理计算
Online AccessGet full text
ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/20/4/047103

Cover

More Information
Summary:An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory （DFT） with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl,type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.
Bibliography:high pressure, first-principles calculations, elastic property, phase transition
TM912
O623.11
11-5639/O4
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/20/4/047103