We have used the full potential-linearized augmented plane wave method to predict the structural, electronic and optical properties of Mn_1-xCd_xTe₂ compounds (x = 0, 0.25, 0.50, 0.625, 0.75, 0.875, 0.968, 1.0). The bands near the Fermi energy level are predominantly contributed by the Mn-d and Te-p states. A transition from metallic to semiconducting nature can be observed with increasing doping (Cd) concentration. The DOS and energy bands of these materials reflect semiconducting nature of CdTe₂, with an energy band gaps of 0.71 eV, that has been enhanced (0.95 eV) close to the experimental report of 1.08 eV by employing mBJ functional. From the study of optical properties, it is found that CdTe₂ and MnTe₂ both have very high absorption coefficient, exceeding 10⁴ cm ^-1. As the Cd concentration increases in the Mn site, the refractive index of the material decreases and the material becomes opaque in the lower frequency range.

我们已经使用了完全电势线性化增强平面波方法来预测Mn _{1- x} Cd _x Te ₂化合物（x = 0、0.25、0.50、0.625、0.75、0.875、0.968、1.0）的结构，电子和光学性质。费米能级附近的谱带主要由Mn- d和Te - p态贡献。随着掺杂（Cd）浓度的增加，可以观察到从金属性质到半导体性质的转变。这些材料的DOS和能带反映了CdTe _2的半导体性质的能带隙为0.71 eV，通过使用mBJ功能提高了（0.95 eV），接近1.08 eV的实验报告。从光学性质的研究中发现，CdTe ₂和MnTe ₂都具有非常高的吸收系数，超过10 ⁴ cm ^-1。随着Mn位置Cd浓度的增加，材料的折射率降低，并且在较低的频率范围内材料变得不透明。