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...

• Κύριος συγγραφέας: Stashans, A. (author)
• Άλλοι συγγραφείς: Piedra, L. (author), Briceno, T. (author)
• Μορφή: article
• Έκδοση: 2010
• Θέματα: Crystal structure
• Διαθέσιμο Online: http://dspace.utpl.edu.ec/handle/123456789/19285