Structural, electronic, optical and elastic properties of the cubic perovskite PbHfO3 through modified Becke–Johnson potential

Abstract

The structural, optoelectronic, and elastic properties of cubic perovskite lead hafnate, PbHfO3, have been investigated by the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA), and the Tran–Blaha modified Becke–Johnson potential approximation (TB-mBJ) as coupled with GGA. All calculations are based on the Density Functional Theory (DFT). The results found in the course of this study are in good agreement with experimental and analytical data. The band gap value estimated by TB-mBJ approach was found to be 3.75 eV, which is very close to the reported experimental value (3.4 eV) in contrast to the value of 2.59 eV given by GGA showing thus the semiconductor character of the material .The compound has significant absorption in large range of photon energies and could have potential use in UV Optoelectronic applications. Also, we investigated the elastic constants (Cij), Young’s modulus (Y), Poisson’s ratio γ and anisotropic factor (A) and we found that our compound is elastically stable, ductile and rigid in nature.