Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3
A methodology based on the Hartree-Fock theory is used to study pure MgSiO3 crystals as well as Al doping in perovskite and ilmenite modifications of this mineral. Atomic displacements in the neighbourhood of the defect are obtained for cases when the Al substitutes for either Mg or Si host atoms. T...
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| Autres auteurs: | , |
| Format: | article |
| Publié: |
2009
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| Accès en ligne: | http://dspace.utpl.edu.ec/handle/123456789/19296 |
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