First-principles anharmonic vibrational study of the structure of calcium silicate perovskite under lower mantle conditions

Calcium silicate perovskite (CaSiO3) is one of the major mineral components of the lower mantle, but has been the subject of relatively little work compared to the more abundant Mg-based materials. One of the major problems related to CaSiO3 that is still the subject of research is its crystal struc...

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Veröffentlicht in:	Physical review. B 2019-02, Vol.99 (6), p.064101, Article 064101
Hauptverfasser:	Prentice, Joseph C. A., Maezono, Ryo, Needs, R. J.
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Calcium silicates Crystal structure First principles Mantle Perovskites Self consistent fields Structural stability Temperature Thermal expansion
Online-Zugang:	Volltext
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