First-principles study of the melting temperature of MgO

Using first principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy. Using the free energy method...

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Veröffentlicht in:	Physical review. B 2019-05, Vol.99 (18), p.184103, Article 184103
Hauptverfasser:	Rang, Max, Kresse, Georg
Format:	Artikel
Sprache:	eng
Schlagworte:	First principles Free energy Magnesium oxide Mathematical analysis Melt temperature Melting points Molecular dynamics Periclase Perturbation theory
Online-Zugang:	Volltext
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