Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19275
Title: Hydrogen impurity in SrTiO3: Structure, electronic properties and migration
Authors: Barreto, R.
Stashans, A.
Villamagua Conza, L.
Procel, L.
Keywords: srtio3
hartree
fock method
h dopant
metadata.dc.date.available: 2006-12-21
2017-06-16T22:03:16Z
Issue Date: 1-Mar-2007
Publisher: Physica Scripta
Abstract: The present paper reports a computational investigation of the geometry and electronic structure as well as the migration of a hydrogen impurity in the cubic SrTiO3 crystal. The study is done using an approach based on the Hartree-Fock theory and developed for periodic systems. It is found that the H impurity forms the so-called OH group at the equilibrium. Analysis of electron density within the defective region implies the enhancement in covalent chemical bonding. A possible defect migration has been also investigated. © 2007 The Royal Swedish Academy of Sciences.
metadata.dc.identifier.other: 10.1088/0031-8949/75/3/024
URI: http://dspace.utpl.edu.ec/handle/123456789/19275
ISBN: 318949
Other Identifiers: 10.1088/0031-8949/75/3/024
Other Identifiers: 10.1088/0031-8949/75/3/024
metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas



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