First-principles calculations on MgO: Phonon theory versus mean-field potential approach

Y. Wang, Z.-K. Liu, L.-Q. Chen, L. Burakovsky, R. Ahuja
2006 Journal of Applied Physics  
Various thermodynamic properties of MgO were studied using both ab initio phonon theory and the mean-field potential ͑MFP͒ approach. They include thermal pressure, thermal expansion, the 300 K equation of state, and the shock Hugoniot. It is found that the results of ab initio phonon theory and the MFP approach agree with each other, except that ab initio phonon theory gave a poor description of the thermal pressure when temperature became relatively high.
doi:10.1063/1.2219081 fatcat:geg2q5ff55hshi43vlpr3cqme4