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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Bibliographic Details
Main Author: Stashans, A. (author)
Other Authors: Piedra, L. (author), Briceno, T. (author)
Format: article
Published: 2010
Subjects:
Crystal structure
Online Access:http://dspace.utpl.edu.ec/handle/123456789/19285
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http://dspace.utpl.edu.ec/handle/123456789/19285

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