原子与分子物理学报2017，Vol.34Issue(6)：1093-1096,4.DOI:10.3969/j.issn.1000-0364.2017.06.017
GaP相变及热力学性质的理论研究
Theoretical study on phase transformation and thermodynamic properties of GaP
摘要
Abstract
The phase transformation and thermodynamic properties of GaP with zinc-blende and rocksalt struc-tures are studied using the first-principles method based on density functional theory. The phase transformation pressure from the zinc-blende to rocksalt structure is about 26. 2 GPa, which is consistent with the experimental result. Through the quasi-harmonic Debye mode the relationships between the volume, thermal expansion coef-ficient and the pressure at different temperatures are calculated. And the relationships between the heat capacity and temperature under different pressures are also obtained.关键词
相变/高压/第一性原理/热力学性质Key words
Phase transformation/High pressure/First principle/Thermodynamic properties分类
数理科学引用本文复制引用
王海燕,郭凯琪,王彪,李丹..GaP相变及热力学性质的理论研究[J].原子与分子物理学报,2017,34(6):1093-1096,4.基金项目
国家自然科学基金(11404099) （11404099）
河南理工大学杰出青年基金(J2014-05) （J2014-05）
