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...
Salvato in:
| Autore principale: | |
|---|---|
| Altri autori: | , |
| Natura: | article |
| Pubblicazione: |
2010
|
| Soggetti: | |
| Accesso online: | http://dspace.utpl.edu.ec/handle/123456789/19285 |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
Aggiungi Tag