Cu3MTe4 (M = Nb, Ta)硫化矿的结构、弹性、电子和光学性质——从头算研究

M. A. Ali, M. Roknuzzaman, M. T. Nasir, A. Islam, S. Naqib
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引用次数: 14

摘要

本文首次采用密度泛函形式研究了cu3mte4 (M = Nb, Ta)的弹性、电子和光学性质。得到了优化后的晶体结构,并将晶格参数与现有实验数据进行了比较。计算了不同弹性模量。从弹性模量C ij的估计值可以得到力学稳定性的玻恩准则。测定了能带结构和电子能态密度(EDOS)。能带结构计算表明这两种化合物都具有半导体性质。理论计算的带隙值被发现强烈地依赖于表示交换相关性的函数的性质。技术上重要的光学参数(如介电函数、折射率、吸收系数、光学电导率、反射率和损耗函数)已经确定。根据理论发现得出了重要的结论。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural, elastic, electronic and optical properties of Cu3MTe4 (M = Nb, Ta) sulvanites — An ab initio study
The elastic, electronic, and optical properties of Cu 3 MTe 4 (M = Nb, Ta) are investigated for the first time using the density-functional formalism. The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. Different elastic moduli are calculated. The Born criteria for mechanicalstability are found to be fulfilled from the estimated values of the elastic moduli, C ij . The band structure and the electronic energy density of states (EDOS) are also determined. The band structure calculations show semiconducting behavior for both the compounds. The theoretically calculated values of the band gaps are found to be strongly dependent on the nature of the functional representing the exchange correlations. Technologically significant optical parameters (e.g., dielectric function, refractive index, absorption coefficient, optical conductivity, reflectivity, and loss function) have been determined. Important conclusions are drawn based on the theoretical findings.
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