Fundamental and excited states of F-type centres in MgSiO3 perovskite

Fundamental and excited states of F-type centres in MgSiO3 perovskite

Quantum-chemical modelling based on the HartreeFock methodology and a periodic supercell model is done to study oxygen vacancy and F-type centres in the perovskite-type MgSiO3 crystal. The equilibrium geometry of defects is obtained, confirming the importance of electrostatic interaction in determin...

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Главный автор:	Stashans, A. (author)
Другие авторы:	Piedra, L. (author), Briceno, T. (author)
Формат:	article
Опубликовано:	2010
Предметы:	Crystal structure
Online-ссылка:	http://dspace.utpl.edu.ec/handle/123456789/19285
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