Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19295
Title: Schottky defects in cubic lattice of SrTiO3
Authors: Stashans, A.
Villamagua Conza, L.
Keywords: A. Oxides
metadata.dc.date.available: 2008-11-13
2017-06-16T22:03:18Z
Issue Date: 1-Feb-2009
Publisher: Journal of Physics and Chemistry of Solids
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.
metadata.dc.identifier.other: 10.1016/j.jpcs.2008.11.020
URI: http://dspace.utpl.edu.ec/handle/123456789/19295
ISBN: 223697
Other Identifiers: 10.1016/j.jpcs.2008.11.020
Other Identifiers: 10.1016/j.jpcs.2008.11.020
metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas



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