物理学报2012，Vol.61Issue(17)：445-449,5.
高压下MgS的弹性性质、电子结构和光学性质的第一性原理研究
First principles study of the elastic, electronic and optical properties of MgS under pressure
陈中钧1
作者信息
- 1. 电子科技大学应用物理系,成都610054
- 折叠
摘要
Abstract
The structural, elastic, electronic and optical properties of MgS /32 crystal under high pressure are studied by accurate first-principles plane wave pseudo-potential method which is based on the density functional theory. Our results show that the conduction band of the structure has a shift tendency toward higher energy, and the valence band has a shift tendency toward lower energy under high pressure. We analyze the optical properties associated with the partial density of states and the shift of energy level under high pressure. At the same time, the absorption spectrum of the MgS B2 crystal has an evident blue shift.关键词
MgS/第一性原理赝势平面波方法/电子结构/高压Key words
MgS/first principles pseudopotential method/electronic structure/transition pressure分类
数理科学引用本文复制引用
陈中钧..高压下MgS的弹性性质、电子结构和光学性质的第一性原理研究[J].物理学报,2012,61(17):445-449,5.
