Pressure-dependent structural, elastic, electronic, thermodynamic, and optical properties of LuGaO3 perovskite: A first-principles study

This comprehensive study investigates the pressure effect on structural, elastic, electronic, thermodynamic, and optical properties of LuGaO3, aiming to assess its suitability for advanced UV optoelectronic applications. Using the first-principles calculations, we analyzed the material’s crystal structure, revealing a stable and well-defined lattice configuration from 0 to 40 GPa. Elastic property calculations showed that the material transformed from brittle to ductile at high pressure. Electronic structure analysis confirmed it as a wide bandgap semiconductor, consistent with its potential as an efficient transparent conducting oxide and UV photodetector. The investigation of thermodynamic properties revealed that the material was found to be thermodynamically stable and well-suited for practical applications. Furthermore, analysis of the optical properties revealed significant UV absorption, low reflectivity, and high optical conductivity, positioning the material as a promising candidate for solar-blind applications and UV light detection systems.