First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO2 alloy

Abstract

AbstractIn this study, we explore the electronic, thermodynamic, and optical properties of the compound RbScO₂ using density functional theory (DFT) and incorporating a U‐correction term, known as the Hubbard correlation energy. This approach enables us to gain an in‐depth understanding of the band structure, density of states, and specific optical properties of RbScO₂. The results reveal that RbScO₂ exhibits an indirect band gap measuring 3.68 eV for GGA+SOC+U. Importantly, this indirect band gap is located at the Γ‐VBM and M‐CBM points of the Brillouin zone. The optical properties of RbScO₂ were studied in the xx, yy, and zz directions, revealing a significant increase in the absorption coefficient with higher photon energies, including a distinct peak in the UV range. Increased absorption was observed along the xx and yy axes under a pressure of 50 GPa. Additionally, the thermodynamic attributes of RbScO₂, including volume, Debye temperature, heat capacity, and entropy, were examined. It was observed that the Debye temperature increases proportionately to the tensile strain but decreases with increasing temperature, suggesting that the expansion strain may increase the compound's mechanical and thermal stability. This study provides valuable information on the characteristics of RbScO2, enriching our understanding of its potential applications.