First principles study of cubic RaHfO3 perovskite for Structural, Electronic, Mechanical, Thermodynamic and Optical properties

Abstract

We have conducted a comprehensive investigation of the RaHfO₃ crystal using density-functional theory (DFT). Our study includes analyzing various properties, such as geometrical, electronic, mechanical, thermodynamics and optical properties. To achieve this, we have employed various techniques such as GGA with PBE, RPBE, PBE sol and hybrid B3LYP. The indirect energy bandgap values of RaHfO₃ are 2.247 eV, 2.178 eV, 2.095 eV and 3.520 eV, obtained using different computational methods such as PBE, RPBE, PBE sol and B3LYP. Using total and partial density analysis, the atomic orbital nature of the Ra, Hf and O atoms in RaHfO₃ was determined. Through the estimation of the Mulliken population charge, a deeper understanding of the bonding characteristics of RaHfO₃ has been achieved. After applying the Born mechanical stability criterion, it was found that the RaHfO₃ crystal exhibits mechanical stability. An analysis of the ductile strength has been carried out by examining the critical limits of Poisson and Pugh's ratios, revealing the inherent elastic anisotropy characteristics. The thermodynamic stability and thermodynamic states were determined using thermos-physical parameters. Thorough examinations of the optical properties have been carried out using different approaches, leading to definitive conclusions that RaHfO₃ demonstrates exceptional effectiveness in absorbing ultraviolet and visible light.