Fig. 1: Calculated thermodynamic properties of MgO as a function of temperature at zero pressure using quasiharmonic (QHA) and quasiparticle (QP) theories.
From: Thermodynamics of solids including anharmonicity through quasiparticle theory
The plots show the volume (a), adiabatic bulk modulus (b), constant-pressure heat capacity (c), and volumetric thermal expansion coefficient (d) as a function of temperature using QHA (dashed lines) and QP (full lines) theories. Experimental data95,96,113,114,115 are shown as discrete points (circles and triangles). Our QHA/QP results are shown in red and the results of Kwon et al.49 using compressive sensing lattice dynamics (CSLD)44,92 and an anharmonic free energy calculation with the improved self-consistent phonon (ISCPH) theory50,51 are shown in blue.
