Open access
Oct 2026
Exploring the physical properties of Al2O3 under pressure: a study utilizing DFT and equation of state methods
Using first-principles density functional theory (DFT) calculations in conjunction with the Murnaghan and Srivastava–Pandey equations of state (EOS), we comprehensively investigate the effect of pressure on the structural, mechanical, thermal, and optical properties of aluminum oxide (Al2O3). Based on structural optimi...
A. Srivastava, Anod Kumar Singh, Reetesh Srivastava et al.
· Voprosy Khimii i Khimichesko... · 0 citations