Abstract Based on the comparison of theoretical calculations of the point defects formation energy by ab initio method and their concentration by the thermodynamic potentials method with the experimental data of the Hall effect study and the homogeneity region width of zinc and cadmium tellurides, it was shown that in the ZnTe crystals, as in the CdTe crystals, at the chalcogen saturation the dominant defects are cationic vacancies and antistructural chalcogen atoms, whose point symmetry corresponds to the Td group. When both zinc and cadmium tellurides are saturated with the metal, the most probable type of the dominant point defects is the electroneutral chalcogen vacancy, the formation of which is accompanied by the significant relaxation of the nearest atoms and loss of initial symmetry.

中文翻译：

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ZnTe 和 CdTe 晶体的缺陷子系统和均质区

摘要 基于从头计算法计算的点缺陷形成能和热力学势法计算的点缺陷浓度与霍尔效应研究的实验数据和碲化锌镉的均质区宽度的比较，表明：在 ZnTe 晶体中，就像在 CdTe 晶体中一样，在硫属元素饱和时，主要缺陷是阳离子空位和反结构硫属元素原子，其点对称性对应于 Td 基团。当锌和碲化镉都被金属饱和时，最可能的主要点缺陷类型是电中性硫属空位，其形成伴随着最近原子的显着弛豫和初始对称性的丧失。