Investigating stress-induced effects on the multifaceted properties of cubic NaTaO3 perovskite oxide: prospects for advanced applications

Abstract

This study explored the structural, optoelectronic, elastic, mechanical, and thermodynamic behaviour of NaTaO3 cubic perovskite oxide, under varying stress levels. Geometric property analysis reveals a decrease in lattice constants from 4.1 Å to 3.7 Å and cell volume from 71.1–53.4 Å3 as stress increases from 0 to 100 GPa. X-ray diffraction analysis indicated the stable cubic phase with slight peak shifts, demonstrating the material's structural flexibility. Electronic properties revealed an initial increase in the band gap (1.698 eV to 1.936 eV) with applied stress up to 60 GPa, which could be attributed to complex interactions within the material's electronic structure. Optical property analysis suggested that NaTaO3 possessed high optical absorption and conductivity, along with low reflectivity. Furthermore, elastic constants meeting the Born-stability condition (C11 – C12 > 0, C11 + 2C12 > 0, and C44 > 0) confirm the material's mechanical stability. Additional characteristics like the Poisson ratio, Cauchy pressure, and Frantsevich ratio highlighted the ductile and anisotropic nature of NaTaO3. Thermodynamic and phonon dispersion analysis suggested that NaTaO3 can withstand high-stress levels, evidenced by its elevated Debye temperature, indicating superior mechanical stability and increased resistance to thermal degradation. Based on these findings, NaTaO3 proposed as a potential candidate for photovoltaic and thermoelectric devices.