First principles calculations for structural, elastic, mechanical, electronic and optical properties of CsYbCl3

In this article a theoretical study of structural, elastic, mechanical, electronic and optical properties of cubic perovskite CsYbCl3 is presented. This study was carried out using highly accurate full potential-linearized augmented plane wave (FP-LAPW) method designed within density functional theory (DFT). To the best of our knowledge all calculations in exception of some structure parameter were carried out for first time. The computed ground state parameters were found to be in reasonable agreement with published experimental data. The calculated elastic constants C-11, C-12 and C-44 confirmed the stability of CsYbCl3 in cubic phase. The mechanical properties confirmed the ductile nature of CsYbCl3. The electronic properties showed that CsYbCl3 is direct bandgap (Gamma-Gamma) semiconductor material. Density of states (DOS) in terms of contribution from s, p, d andf-states of the constituent atoms were discussed. The optical properties such as complex dielectric function and refractive index, optical conductivity, absorption coefficient, reflectivity and effective number of electrons at varied frequencies were investigated in detail. This work reveals that CsYbCl3 is a suitable candidate for the field of optoelectronics and optical devices.