Computational Study of Structural, Electronic and Mechanical Properties of Perovskites Materials Using Density Functional Theory

Abstract

The structural, electronic and elastic properties of pervoskites compound KCdF3 have been calculated using full-potential linearized augmented plane wave method (FPLAPW) based on density Functional theory (DFT). Local Density approximation (LDA) and generalized gradient approximation (GGA) is used as Exchange correlation potential. The calculated Structural parameters are in good agreement with available data. We also evaluate the elastic constant, Bulk moduli and its pressure derivative with the help of total energy strain technique. We calculate the band structure and density of state at different pressure range from 0-50 GPa and deduced that the band gaps increases with increasing pressure and KCdF 3 perovskites exhibit indirect band gape from M to Γ point, through all pressure range up to maximum.The ductility and brittleness behavior of KCdF3 is construed through the elastic constant 𝐶𝑖𝑗 . The bulk modulus B, shear modulus G, young modulus E, and poisons ratio ʋ KCwereere determined using the Vogit- Reuss-Hill averaging scheme. The Debye temperature and sound velocity can also be obtained from the elastic constants. To complete the fundamental characteristics of this compound we have analyzed the thermodynamic properties such as thermal expansion coefficient, entropy, Debye temperature and specific heats in the whole pressure range from 0-60 GPa and temperature range from 0-1000 K.