Electronic, elastic and piezoelectric properties calculations of perovskites materials type BiXO3(X = Al, Sc): DFT and DFPT investigations

Abstract

Throughout this work, the structural characteristics are analyzed. Electronic, thermal, and piezo-electric properties of two perovskite-type cubic crystalline structures are presented in BiAlO3 and BiScO3 using full potential-linear augmented plane wave (FP-LAPW) method basing on density function theory (DFT). To accurately describe the exchange and correlation potential, the generalized gradient approximation (GGA) and its corresponding GGA-PBE are employed. The characteristics of the actual states that are calculated are, to a large extent, in agreement with observational data. In this work, for several different types of perovskites, BiMO3 (M=Al, Sc) compounds have indirect-band perovskite. Additionally, the mechanical stability of the mentioned compounds is proven to be substantiated by their elastic characteristics. The various thermal properties by using Debye's quasi-harmonic model to the data collected at various temperatures and pressures are investigated. Finally, the Berry phase approach is used to derive the piezoelectric characteristics of Born and the actual charges.