高压下ZnSe的电子结构和光学性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法，利用第一性原理计算了不同的压强下ZnSe晶体闪锌矿结构，得到了它的平衡晶格常数、总能量、电子态密度分布、能带结构、光反射与吸收系数等性质，详细讨论了高压下ZnSe的电子结构，并且结合实验结果定性地分析了高压下的光学性质. 关键词： 闪锌矿结构 态密度 能带结构 密度泛函理论

Electronic structure and optical properties of ZnSe under high pressure

We have calculated the electronic structure and optical properties of zinc blende structure ZnSe under different high pressure by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure, and optical absorption and reflection properties under high pressure are calculated. Furthermore, we analyzed the change of electron structure, band structure and optical properties under high pressure using the results of experiment and theory.