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.