Structural, electronic, optical and mechanical properties of oxide-based perovskite ABO3 (A = Cu, Nd and B = Sn, Sc): A DFT study

Abstract

The structural, electronic, optical and mechanical properties for oxide-based cubic perovskites ABO3 (A ​= ​Nd, Cu and B= Sc, Sn) were investigated employing density functional theory (DFT) within the CASTEP (Cambridge Serial Total Energy Package) code, based on ultra-soft pseudo-potential (USP) plane wave and Perdew Burke Ernzerhof (PBE) exchange-correlation functional of Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA). The structural results showed that all compounds are stable. The computed elastic constants also meet the requirements of mechanical stability, hardness, ductile/brittle and bonding nature of materials. All the compounds have anisotropic nature. The electronic band structure calculations show that CuScO3 and CuSnO3 compounds have indirect band gap nature. NdScO3 compound has a direct band gap and NdSnO3 compounds show metallic behavior. All the compounds were identified as semiconductors, except NdSnO3 compounds. The band gap values were in the best agreement with the information that is already available. Partial density of states (PDOS) and total density of states (TDOS) were employed to measure the degree of localized electrons in different bands. The optical transition in the compounds was computed by fitting the dispersion relation of the imagined component. Optical properties showed that these compounds were excellent absorbers of incident radiation. Therefore, it may be assumed that these compounds could be in employment in optoelectronics to capture the ultraviolet range of solar radiations.