CrN电子和光学性质的第一性原理研究

First principles calculations for the electronic and optical properties of CrN

摘要:

本文采用平面波赝势密度泛函理论方法研究了CrN平衡态的结构，电子和光学性质，并与现有的结构数据实验值和理论值进行比较，结果符合较好。计算得到了CrN能带结构、态密度随电子能量的变化关系以及复介电函数、折射率、吸收系数、反射系数和损失系数随光子能量的变化关系，并对其变化特征进行了讨论。

Abstract:

In this paper, we investigate the structure，electronic and optical properties of cubic phase CrN using the plane wave pseudopotential density functional theory method. The results coincide well with the experimental and theoretical values. The band structure, Density of state, dielectric function, refractive index, reflectivity, the absorption, and the electron energy-loss spectrum are obtained successfully and these features are discussed.