A FIRST PRINCIPLE CALCULATION ON THE STRUCTURAL, MECHANICAL AND ELECTRONIC PROPERTIES OF RbTaO3 PEROVSKITE MATERIAL

ABSTRACT

This research presents a detailed ab initio investigation of the structural, mechanical, and electronic properties of RbTaO₃ perovskite materials, conducted using spin-polarized Density Functional Theory (DFT). The calculations were performed within the Quantum Espresso (QE) software package, utilizing the Ultra Soft Pseudopotential (USPP) method. The PerdewBurke-Ernzerhof (PBE) formulation of the Generalized Gradient Approximation (GGA) was employed to compute the total energy and optimize the lattice constants. The study yielded optimized equilibrium lattice parameters, band structures, elastic constants, and elastic moduli, which show excellent agreement with previously reported theoretical values. Furthermore, the electronic properties were thoroughly examined through the analysis of Density of States (DOS) and band structures. The results provide a comprehensive understanding of the structural, mechanical, and electronic characteristics of RbTaO₃ perovskites and validate the effectiveness of the computational methods applied. These findings contribute to the broader body of knowledge on perovskite materials and offer valuable insights for future research and technological applications.