Melting of MgO Studied Using a Multicanonical Ensemble Method Combined with a First-Principles Calculation

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Melting of MgO was studied using a multicanonical ensemble method combined with a first-principles calculation. This approach has been successively performed by using a rather simple functional form for a model inter-atomic potential that is determined from first-principles and a novel approximation treating auxiliary degrees of freedom, such as electron thermal excitation, within a multicanonical ensemble method. Although a rather simple model potential was used, this approach could distinguish differences due to the exchange–correlation potential used in the first-principles calculations. The pressure dependence of the melting point, latent heat, and volume change during melting was studied. The obtained dependence was similar to that reported by Alfè which differs from experimental results. This dependence did not change even with the PBEsol exchange–correlation (XC) potential which is a revised Perdew–Burke–Ernzerhof XC potential for condensed materials.
2010-03-15