四川大学学报（自然科学版）2017，Vol.54Issue(4)：781-784,4.DOI:10.3969/j.issn.0490-6756.2017.04.019
高压下XeF2结构稳定性及电子结构性质的理论研究
Theoretical research on structural stability and electronic structure of XeF2 under high pressure
摘要
Abstract
The structural properties of XeF2 in the pressure range from 0 to 80 GPa are studied by planewave pseudopotential density functional theory method.The calculated values are in agreement with the experimental data.Based on the calculated elastic constants of XeF2 under different pressures,the I4/mmm structure of XeF2 is confirmed to be stable in the pressure range from 0 to 80 GPa.The band gaps of XeF2 at different pressure are calculated and the band gap is found to decrease with the increase of pressure.When the pressure is greater than 10 GPa the band gap of XeF2 increases linearly with the increase of pressure,which indicates that XeF2 transforms from the insulator to semiconductor and has more and more strong metallic with the increase of pressure.关键词
结构性质/高压/第一性原理/能带结构Key words
Structural properties/High pressure/First principle/Band structure分类
数理科学引用本文复制引用
王海燕,杨炳方,王彪,师瑞丽..高压下XeF2结构稳定性及电子结构性质的理论研究[J].四川大学学报（自然科学版）,2017,54(4):781-784,4.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）
