Simulation of iron impurity in BaTiO3 crystals

Stashans, A.; Castillo Malla, D.

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Castillo Malla, D.	es_ES
dc.date.accessioned	2017-06-16T22:03:17Z	-
dc.date.available	2009-01-19	es_ES
dc.date.available	2017-06-16T22:03:17Z	-
dc.date.issued	2009-05-01	es_ES
dc.date.submitted	29/01/2009	es_ES
dc.identifier	10.1016/j.physb.2009.01.034	es_ES
dc.identifier.isbn	9214526	es_ES
dc.identifier.other	10.1016/j.physb.2009.01.034	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19284	-
dc.description.abstract	Iron-doped barium titanate (BaTiO3) has been simulated taking into account cubic and tetragonal crystallographic lattices of the crystal. A quantum-chemical method based on the Hartree-Fock formalism has been used throughout the study. The calculated equilibrium structures of Fe-doped crystals reveal the defect-inward displacements of the Ti and O atoms whereas the shifts for the Ba atoms are encountered to be away with respect to the Fe impurity. According to the analysis of electron density population and electron band structure it is found that some unusual chemical bonding might take place between the Fe atom and its six adjacent O atoms. The role of Fe impurity in the ferroelectric polarization of the tetragonal BaTiO3 crystal has been discussed too. © 2009 Elsevier B.V. All rights reserved.	es_ES
dc.language	Inglés	es_ES
dc.subject	BaTiO 3	es_ES
dc.title	Simulation of iron impurity in BaTiO3 crystals	es_ES
dc.type	Article	es_ES
dc.publisher	Physica B: Condensed Matter	es_ES
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