高压下固相硝基甲烷光学性质的第一性原理计算(英文)  

First-principles calculations for the optical properties of solid nitromethane under pressure

作　　者：常景[1] 周晓林[1] 武晓龙[1] 

机构地区：[1]四川师范大学物理与电子工程学院,成都610101

出　　处：《四川大学学报（自然科学版）》2013年第5期1058-1062,共5页Journal of Sichuan University(Natural Science Edition)

基　　金：四川省高校科研创新团队建设计划项目(12TD008);四川省教育厅自然科学基金(11ZB079)

摘　　要：采用基于第一性原理的密度泛函理论(DFT)赝势平面波方法,计算了高压下固相硝基甲烷的光学性质.计算获得的基态结构参数与实验和其他的理论结果相吻合.光学性质的计算表明,光吸收出现在1.5eV,压强影响下发生红移,吸收峰加宽并向高能量方向移动.同时,还系统地研究了高压下固相硝基甲烷的介电函数、折射率、反射率、吸收系数和能量损失函数在30eV内的变化情况.The optical properties of the solid nitromethane （CH3NOz or NM） under pressure have been investigated by using ab initio plane-wave pseudopotential density functional theory （DFT） method. The calculated equilibrium lattice parameters are in excellent agreement with the available experimental data and other theoretical results. For optical properties of the solid ntromethane, it is found that the absorption occurs at about 1.5 eV, and the positions of peaks move towards the higher energy direction with increasing pressure. In addition, the optical reflectivity, rfractive index, extinction coefficient, and electron energy loss are also investigated and analyzed at different external pressures.

关 键 词：光学性质 第一性原理 CH3NO2 

分 类 号：O56[理学—原子与分子物理]