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Título : Schottky defects in cubic lattice of SrTiO3
Autor : Stashans, A.
Villamagua Conza, L.
Palabras clave : A. Oxides
Fecha Subida : 2008-11-13
Fecha de publicación : 1-feb-2009
Editor(es): Journal of Physics and Chemistry of Solids
Resumen : 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.
Código de barras biblioteca UTPL: 10.1016/j.jpcs.2008.11.020
URI : http://dspace.utpl.edu.ec/handle/123456789/19295
ISBN : 223697
Otros identificadores : 10.1016/j.jpcs.2008.11.020
Otros identificadores : 10.1016/j.jpcs.2008.11.020
Lenguaje: Inglés
Tipo: Article
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