Extended first-principles calculations have been performed to give a microscopic description of the local structure and their related electrical and optical properties for chromium doped zinc selenide (Cr²⁺: ZnSe) with different doping non-uniformity. Cr²⁺: ZnSe models with different Cr locations and distributions were built. The electronic band structure, density of state and complex dielectric constant of each model were calculated. It is proved that the distance between the two dopants Cr²⁺ ions can affect the local crystal structure of ZnSe, which makes the crystal changes from isotropic to anisotropic. The refractive index, extinction coefficient, absorption coefficient and reflectance spectra indicate the optical anisotropy of the non-uniformity Cr²⁺: ZnSe. The optical anisotropy is essentially caused by the unbalanced interaction between doped Cr²⁺ ions.

已经进行了扩展的第一性原理计算，以给出具有不同掺杂非均匀性的掺铬硒化锌锌（Cr ²⁺：ZnSe）的局部结构及其相关电学和光学性质的微观描述。Cr ²⁺：建立了具有不同Cr位置和分布的ZnSe模型。计算了每个模型的电子能带结构，状态密度和复介电常数。事实证明，两种掺杂Cr ²⁺离子之间的距离会影响ZnSe的局部晶体结构，从而使晶体从各向同性转变为各向异性。折射率，消光系数，吸收系数和反射光谱表明不均匀Cr的光学各向异性²⁺：ZnSe。光学各向异性基本上是由掺杂的Cr ²⁺离子之间不平衡的相互作用引起的。