First principle investigation of tungsten based cubic oxide perovskite materials for superconducting applications: A DFT study

Abstract

Perovskite will play an important role in the materials study to investigate the different properties. The CASTEP (Cambridge Serial Total Energy Package) code will be used to investigate the material properties. The structural, electronic, thermodynamic, and optical characteristics of novel tungsten-based oxide-perovskite materials WXO3 (where X = Cr and Hg) were investigated by using first principle calculations (CASTEP) with ultra-soft pseudo-potential PW (plane wave) and GGA (generalized gradient approaches)-PBE (Perdew-Burke-Ernzerhof) exchange correlation-functional. According to the calculations, both compounds have a space group of PM3m with a cubic structure. The results we discovered are entirely novel compounds, as demonstrated by computations. According to calculations, the band structure of WXO3 has a zero band gap. The graphical interpretations like DOS (density-of-states), partial DOS, and band structure in both perovskite materials reveal conclusive proof of conductive behavior. The presence of ionic bonds is revealed by a study of bonding characteristics shown by Poisson's ratios of 0.71 and 0.49 for WCrO3 and WHgO3, respectively. The WCrO3 and WHgO3 optical characteristics have also been studied and assessed. The Fermi level will be so highly overlapped that most of the electrons will lie from the conducting valence band VB to the conduction band CB and vice versa. Thermodynamic characteristics are studied, like Debye temperature, sound velocity, melting temperature, and compressibility. These compounds are extensively used in medical devices, sensitive devices, computer parts, and storage systems. Further investigation will be required on these materials with doping any element to enhance the band gap to study the other properties like photocatalytic and solar cell applications.