高压下CaF2晶体的电子结构与光学性质

J4 ›› 2011, Vol. 46 ›› Issue (7): 39-42.

高压下CaF2晶体的电子结构与光学性质

张淑华1, 柳福提2,3,程晓洪3

1. 宜宾学院实验与教学资源管理中心, 四川宜宾 644000;
2. 宜宾学院计算物理四川省高校重点实验室, 四川宜宾 644000;
3. 宜宾学院物理与电子工程学院, 四川宜宾 644000

收稿日期:2011-02-28 出版日期:2011-07-20 发布日期:2011-09-08
作者简介:张淑华(1976- ),女,湖南邵阳人,硕士,实验师,从事材料化学性质及化学教学研究。Email:zhangshh89@163.com
基金资助:
宜宾学院重点研究项目(编号:2010Z05)

Electronic structure and optical property of CaF2under high pressure

ZHANG Shu-hua¹, LIU Fu-ti^2,3, CHENG Xiao-hong³

1. Centre for Experimental and Teaching Resource Management, Yibin University, Yibin 644000, Sichuan, China;
2. Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644000, Sichuan, China;
3. Physics and Electronic Engineering Academy, Yibin University, Yibin 644000, Sichuan, China

Received:2011-02-28 Online:2011-07-20 Published:2011-09-08

摘要/Abstract

摘要：

利用第一性原理超软赝势平面波的方法,对氟化钙晶体在0～400GPa范围内进行了几何优化,计算了电子结构与光学吸收谱,计算结果表明,随着压强的增大,晶格减小,能带发生展宽,带隙变大,吸收波段存在蓝移,且压强变化的影响越来越小。

关键词: 密度泛函;电子结构;光学性质;氟化钙

Abstract:

Through firstprinciples plane-wave ultra-soft pseudo-potential method of density functional theory, based on the optimized structure, the electronic structure and optical property of CaF2 under 0～400GPa pressure have been computed. The result of calculation revealed that with the increasing of pressure, the lattice parameter was decreased, energy band was moved, energy gap was increased, absorption spectrum existed in blue shift, but the influence of pressure variation became reduced.

Key words: density functional theory; electronic structure; optical property; calcium-fluoride

张淑华1, 柳福提2,3,程晓洪3. 高压下CaF2晶体的电子结构与光学性质[J]. J4, 2011, 46(7): 39-42.

ZHANG Shu-hua1, LIU Fu-ti2,3, CHENG Xiao-hong3. Electronic structure and optical property of CaF2under high pressure[J]. J4, 2011, 46(7): 39-42.

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