Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO3: a DFT study

Abstract The geometrical, electronic, mechanical, thermodynamic, and optical aspects of BeZrO 3 crystal have been investigated employing Generalized Gradient Approximation (GGA) with Perdew–Burke–Ernzerhof (PBE), Revised Perdew–Burke–Ernzerhof (RPBE), Local density approximation (LDA) with Ceperley Alder and Perdew Zunger (CA-PZ) techniques under density functional theory. The band gap values of BeZrO 3 have been reported to be 0.603 eV, 0.623 eV, 0.614 eV and 2.20 eV respectively in PBE, RPBE, LDA and Becke, 3-parameter, Lee–Yang–Parr (B3LYP) methods. Total and partial density analysis was used to determine atomic orbital nature of the Be, Zr, and O atoms in BeZrO 3 . By estimating the Mulliken population charge, the bonding characteristics of BeZrO 3 have been elucidated. Using the Born mechanical stability criterion, it was determined that BeZrO 3 crystal is mechanically stable. The evaluation of ductile strength was expressed by using Poisson and Pugh’s critical ratios, revealing the inherent elastic anisotropy features. The optical characteristics have been conducted using various methodologies, concluded that BeZrO 3 exhibits remarkable efficacy in absorbing ultraviolet and visible light.