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cond-mat.stat-mech2014
The impact of phonon dispersion on thermodynamical properties in computational models of crystalline solids
Roman Belousov, Mauro Prencipe
The existing techniques of account for the phonon dispersion are computationally costly, while its impact on a variety of thermodynamic properties appears negligible. We develop a…
cond-mat.mtrl-sci2014
Equations of state of magnesium perovskite and postperovskite: diagnostics from ab initio simulations
Roman Belousov, Mauro Prencipe
The isothermal compression of magnesium perovskite and postperovskite is examined through the F-f plot and the diagnostic plot of Vinet universal model theoretically from the ab in…