Theoretical study of the optical and thermodynamic properties of aluminum oxide (Al₂O₃) with high pressures at elevated temperatures

The optical and thermodynamic properties of aluminum oxide (Al 2 O 3 ) were investigated through the density functional theory. In this paper, to examine the structural parameters the GGA-PBEsol potential was used. The Becke–Johnson (TB-mBJ) potential was applied to estimate the optical properties, and the Gibbs2 code was used to examine the thermodynamic behavior of Al 2 O 3 . The optical analysis shows that the optical properties were improved and the spectrum red-shifted occurs under high pressure. The thermodynamics behavior of the Al 2 O 3 in temperatures ranging from 0[Formula: see text]K to 1400[Formula: see text]K and the pressure ranging from 0[Formula: see text]GPa to 60[Formula: see text]GPa were achieved using the quasi-harmonic Debye model to elucidate the relationships between thermodynamic parameters and temperature under variant pressure. The results show that the optical and thermodynamic properties of Al 2 O 3 are significantly improved under high pressure. This enhancement suggests that Al 2 O 3 could be used more effectively in many industrial applications, including high-performance ceramics, thermal barrier coatings and as an optical material in devices such as lasers and sensors. In addition, the findings provide important insights into the behavior of Al 2 O 3 compounds under high-pressure environments, which could enhance material design procedures for advanced technologies.