The structural and electronic properties of Cd_1−xZn_xTe and Cd_1–xMn_xTe compound semiconductors are investigated by using the first-principles pseudopotential plane-wave method based on the density functional theory (DFT). The generalized gradient approximation (GGA) and the local density approximation (LDA) are used. The calculated lattice parameters, the bulk modulus and the electronic band structures of different alloys are found to be in good agreement with the literature data. Absolute, photopeak and intrinsic detection efficiencies, in the 511–1332.5 keV gamma-ray energy range, are investigated using a stochastic approach, which is the Monte Carlo method as implemented in the Geant4 code. The calculated parameters are analyzed in the light of the available data.

Cd _{1− x} Zn _x Te和Cd _{1– x} Mn _x的结构和电子性质使用基于密度泛函理论（DFT）的第一性原理伪电位平面波方法研究了化合物半导体。使用广义梯度近似（GGA）和局部密度近似（LDA）。发现不同合金的计算晶格参数，体积模量和电子能带结构与文献数据非常吻合。使用随机方法研究了在511–1332.5 keV伽马射线能量范围内的绝对，光峰值和本征检测效率，这是Geant4代码中实现的蒙特卡洛方法。根据可用数据对计算出的参数进行分析。