Exploring the Hydrostatic Stress Effects on the Mechanical, Electronic, Thermal, and Optical Characteristics of Cubic ThBeO3

This study uses the ultrasoft pseudopotential (USP) and generalized gradient approximation (GGA) to investigate modulation in the various features in Thorium Beryllium Oxide ThBeO₃ under static stress in a comprehensive manner. Although there is a notable drop of 25% in lattice volume and a 9% fall in lattice parameters, the crystal lattice is still cubic. Furthermore, there is not a phase transition seen. In addition to influencing the electronic structure, stress also affects the attributes of the electronic structure that are affected by the optical load, including reflectivity, refractive index, absorption, energy loss function, and dielectric function. The presence of blue shift is confirmed by an increase in absorption peak values and a movement of these peaks toward higher energies, making this material a desirable option for optoelectronic applications. By calculating the various mechanical parameters, such as the bulk, shear, and Young moduli, it is further confirmed that the material is inflexible, stiff, mechanically stable, and exhibits strong resistance to shear deformation. Furthermore, the metallic bond nature, ductile behavior, and high-pressure endurance of the material have been disclosed by the application of Cauchy pressure, Pugh/Frantsevich ratios, and Poisson’s ratio. ThBeO₃ exhibits a transition in its electronic band structure (BS) from 2.761 eV to 4.682 eV. To analyze the electronic band structure, the total, and partial density of states (TDOS/PDOS) have been recorded. Since its absorption spectra fall inside the UV spectrum, it is the ideal material to use as a UV filter. Moreover, it would be a good choice for optoelectronic systems because of its conductivity, high refractive index, reflectivity, and absorption.