Abstract
A systematic study of the Hugoniot equation of state, phase transition, and the other thermodynamic properties including the Hugoniot temperature, the electronic and ionic heat capacities, and the Grüneisen parameter for shock-compressed BeO, has been carried out by calculating the total free energy. The method of calculations combines first-principles treatment for 0 K and finite-T electronic contribution and the mean-field-potential approach for the vibrational contribution of the lattice ion to the total energy. Our calculated Hugoniot is in good agreement with the experimental data.
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