Fundamental and excited states of F-type centres in MgSiO3 perovskite

Stashans, A.; Piedra, L.; Briceno, T.

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19285

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DC Field	Value	Language
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Piedra, L.	es_ES
dc.contributor.author	Briceno, T.	es_ES
dc.date.accessioned	2017-06-16T22:03:17Z	-
dc.date.available	2010-07-23	es_ES
dc.date.available	2017-06-16T22:03:17Z	-
dc.date.issued	2010-10-15	es_ES
dc.date.submitted	29/07/2010	es_ES
dc.identifier	10.1016/j.physb.2010.07.041	es_ES
dc.identifier.isbn	9214526	es_ES
dc.identifier.other	10.1016/j.physb.2010.07.041	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19285	-
dc.description.abstract	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 determination of atomic shifts. The calculated relaxation energies due to the defect formation are between 8 and 10 eV, thus evidencing favourability in the occurrence of such defects. The wave functions describing both F+ and F centres are rather diffuse and the point defects are not well localised within the oxygen vacancy region. The ? SCF computed absorption energies due to the F-type centres fall well within the ultraviolet spectrum, between 136 and 254 nm for the F+ centre and between 163 and 248 nm for the F centre. © 2010 Elsevier B.V. All rights reserved.	es_ES
dc.language	Inglés	es_ES
dc.subject	Crystal structure	es_ES
dc.title	Fundamental and excited states of F-type centres in MgSiO3 perovskite	es_ES
dc.type	Article	es_ES
dc.publisher	Physica B: Condensed Matter	es_ES
Appears in Collections:	Artículos de revistas Científicas

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