Abstract
The structural, mechanical, and opto-electronic properties of cubic RbCdF3 (c-RCF) under high pressures were probed using a Generalized-Gradient Approximation (GGA-PBE) within the fram work of CASTEP. The aim of this study is to see how pressure affects structural and electronic properties and in response of electronic change how optical behaviour altered along with mechanical properties. The calculated structural properties such as the equilibrium lattice parameter (4.59 Å), the bulk modulus (63.7821) and its pressure derivative are in good agreement with the available data at pressure 0 GPa. The obtained results for the band structure and the total density of states (TDOS) show that the RbCdF3 has an indirect band gap of 2.863 eV. The changing electronic properties affect optical response which was studied and discussed. The refractive index (n(ω)) decreases from 2.6 to 1.72 gradually with increasing pressure. The elastic constants were calculated using the energy deformation relationship, from these constants the other mechanical properties such as bulk modulus, shear modulus, Young modulus and Poisson ratio were calculated and commented. The results of elastic constants established that RbCdF3 is mechanically stable at each pressure because it fulfills the Born's stability criteria. RbCdF3 behaves as brittle at low pressure when we increased pressure it shows ductile nature in this study. Poisson ratio (σ) and Cauchy pressure also confirm similar behaviour. Lastly, the anisotropy factor was discussed. RCF is thus a fascinating material for optoelectronic devices, thermoelectric and piezoelectric properties.
Published Version
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