First principles prediction of geometrical, electronic, mechanical, thermodynamic, optical and photocatalytic properties of RaZrO3 scrutinized by DFT investigation

Abstract

We have performed a thorough investigation of the RaZrO3 crystal's geometrical, electrical, mechanical, thermodynamic, and optical properties utilizing density functional theory (DFT). To calculate the energy gap widely recognized approaches PBE and B3LYP were employed and the result was found to be 2.29 and 4.06 eV respectively. Then Ra, Zr, and O atomic orbital nature of RaZrO3 was ascertained through rigorous analysis of total and partial state of density. The elucidation of bonding traits of RaZrO3 has been accomplished by calculating the Mulliken population charge. The mechanical and thermal stability of the RaZrO3 crystal, as well as its ductile and elastically anisotropic character, have been sustained. The optical characteristics of RaZrO3 crystal have been extensively investigated utilizing the PBE and B3LYP methods concerning energy and wavelength. Both techniques revealed conclusive evidence that RaZrO3 possesses exceptional absorption capabilities in the visible and ultraviolet spectrums. Ultimately, the amazing photocatalytic characteristics exhibited by crystals, render them very promising contenders for photo-catalysts capable of efficiently responding to visible light.