Fig. 2: Volume against pressure and temperature compared against experimental data in MgO.
From: Thermodynamics of solids including anharmonicity through quasiparticle theory
a Volume as a function of pressure calculated with quasiharmonic (QHA, dashed/dotted lines) and quasiparticle (QP, full lines) theories at two temperatures, compared against experimental data for the 300 K isotherm (Duffy et al.93 and Jacobsen et al.116), and the 3000 K isotherm (Tange et al.97) shown as discrete points, and compared also with the results reported by Kwon et al.49 (purple lines). b Volume as a function of temperature using various functionals: PBE (red, blue)84, PBEsol (black)117, B86bPBE (green, orange)84,118, with and without the exchange-hole dipole moment (XDM) model dispersion correction119,120,121. Experimental data are shown for comparison as discrete points (circles and triangles)95,113.
