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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| 格式: | article |
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2010
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| 在线阅读: | http://dspace.utpl.edu.ec/handle/123456789/19285 |
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