Schottky defects in cubic lattice of SrTiO3

Stashans, A.; Villamagua Conza, L.

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Villamagua Conza, L.	es_ES
dc.date.accessioned	2017-06-16T22:03:18Z	-
dc.date.available	2008-11-13	es_ES
dc.date.available	2017-06-16T22:03:18Z	-
dc.date.issued	2009-02-01	es_ES
dc.date.submitted	07/12/2008	es_ES
dc.identifier	10.1016/j.jpcs.2008.11.020	es_ES
dc.identifier.isbn	223697	es_ES
dc.identifier.other	10.1016/j.jpcs.2008.11.020	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19295	-
dc.description.abstract	Structural and electronic properties produced by formation of Schottky defects in cubic structure of SrTiO3 crystal are investigated by means of a quantum-chemical simulation based on the Hartree-Fock methodology. The occurrence of Sr partial Schottky defect (VSr+VO) and two types of Ti partial Schottky defects (VTi+2VO) is modeled using a supercell containing 135 atoms. Vacancy-induced changes in the positions of their neighboring atoms are analyzed in light of the computed electron density redistribution in the defective region of supercell. The observed local one-electron energy levels in the gap between the upper valence band and the conduction band can be attributed to the presence of anion and cation vacancies. © 2008 Elsevier Ltd. All rights reserved.	es_ES
dc.language	Inglés	es_ES
dc.subject	A. Oxides	es_ES
dc.title	Schottky defects in cubic lattice of SrTiO3	es_ES
dc.type	Article	es_ES
dc.publisher	Journal of Physics and Chemistry of Solids	es_ES
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