Structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures

We present a first-principles scheme to study the structural and thermodynamic properties of hexagonal BeO at high pressures and temperatures, based on our recently developed modified mean-field potential (MMFP) approach. By taking the effect of the structural parameters on the free energy into account, we investigate the ground-state properties of BeO at ambient conditions, structural parameters varying with temperature and pressure, thermal equation of state, and Hugoniot curve. The calculated properties are in good agreement with available experimental data and other theoretical results.