Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor

We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. We performed the calculation and correspondin...

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Detalles Bibliográficos
Autores: Castro, JJ, Calles, A, Soto, JR, Yépez, E
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2004
País:México
Institución:Universidad Nacional Autónoma de México
Repositorio:Sistema de Información de la Facultad de Ciencias, UNAM
OAI Identifier:oai:repositorio.fciencias.unam.mx:11154/1602
Acceso en línea:http://hdl.handle.net/11154/1602
Access Level:acceso abierto
Palabra clave:Physics, Applied
Physics, Condensed Matter
Physics, Mathematical
cuprates superconductors
density functional theory
Jahn-Teller effect
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spelling Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductorCastro, JJCalles, ASoto, JRYépez, EPhysics, AppliedPhysics, Condensed MatterPhysics, Mathematicalcuprates superconductorsdensity functional theoryJahn-Teller effectWe present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. We performed the calculation and correspondingly group theory classification of the electronic ground state of the CuO6-10 elongated octahedra cluster, immersed in a background simulating the superconductor. Part of the motivation to do this study is that the origin of the apical deformation of the CuO6-10 cluster is not due to a pure JT effect, having therefore a non a priori condition to remove the degeneracy of the electronic ground state of the parent regular octahedron. We present a comparative analysis of the symmetry classified electron spectrum with previously reported results using unrestricted Hartree-Fock calculations (UHF). Both the DFT and UHF calculations produced a non-degenerate electronic ground state, not having therefore the necessary condition for a pure JT effect. However, the appearance of a degenerate E-g state near to the highest occupied molecular orbital in the DFT calculation, suggests the possibility for a PJT effect responsible for a local distortion of the oxidized CuO6-9 cluster.2011-01-22T10:26:39Z2011-01-22T10:26:39Z2004info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article0217-9792http://hdl.handle.net/11154/1602175918(13):1937-1949reponame:Sistema de Información de la Facultad de Ciencias, UNAMinstname:Universidad Nacional Autónoma de Méxicoinstacron:UNAMenInternational Journal of Modern Physics Binfo:eu-repo/semantics/openAccessoai:repositorio.fciencias.unam.mx:11154/16022025-09-17T19:20:23Z
dc.title.none.fl_str_mv Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
title Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
spellingShingle Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
Castro, JJ
Physics, Applied
Physics, Condensed Matter
Physics, Mathematical
cuprates superconductors
density functional theory
Jahn-Teller effect
title_short Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
title_full Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
title_fullStr Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
title_full_unstemmed Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
title_sort Density functional electronic spectrum of the CuO6-10 cluster and possible local Jahn-Teller distortions in the La-Ba-Cu-O superconductor
dc.creator.none.fl_str_mv Castro, JJ
Calles, A
Soto, JR
Yépez, E
author Castro, JJ
author_facet Castro, JJ
Calles, A
Soto, JR
Yépez, E
author_role author
author2 Calles, A
Soto, JR
Yépez, E
author2_role author
author
author
dc.subject.none.fl_str_mv Physics, Applied
Physics, Condensed Matter
Physics, Mathematical
cuprates superconductors
density functional theory
Jahn-Teller effect
topic Physics, Applied
Physics, Condensed Matter
Physics, Mathematical
cuprates superconductors
density functional theory
Jahn-Teller effect
description We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. We performed the calculation and correspondingly group theory classification of the electronic ground state of the CuO6-10 elongated octahedra cluster, immersed in a background simulating the superconductor. Part of the motivation to do this study is that the origin of the apical deformation of the CuO6-10 cluster is not due to a pure JT effect, having therefore a non a priori condition to remove the degeneracy of the electronic ground state of the parent regular octahedron. We present a comparative analysis of the symmetry classified electron spectrum with previously reported results using unrestricted Hartree-Fock calculations (UHF). Both the DFT and UHF calculations produced a non-degenerate electronic ground state, not having therefore the necessary condition for a pure JT effect. However, the appearance of a degenerate E-g state near to the highest occupied molecular orbital in the DFT calculation, suggests the possibility for a PJT effect responsible for a local distortion of the oxidized CuO6-9 cluster.
publishDate 2004
dc.date.none.fl_str_mv 2004
2011-01-22T10:26:39Z
2011-01-22T10:26:39Z
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.none.fl_str_mv 0217-9792
http://hdl.handle.net/11154/1602
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identifier_str_mv 0217-9792
1759
url http://hdl.handle.net/11154/1602
dc.language.none.fl_str_mv en
language_invalid_str_mv en
dc.relation.none.fl_str_mv International Journal of Modern Physics B
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.none.fl_str_mv 18(13):1937-1949
reponame:Sistema de Información de la Facultad de Ciencias, UNAM
instname:Universidad Nacional Autónoma de México
instacron:UNAM
instname_str Universidad Nacional Autónoma de México
instacron_str UNAM
institution UNAM
reponame_str Sistema de Información de la Facultad de Ciencias, UNAM
collection Sistema de Información de la Facultad de Ciencias, UNAM
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repository.mail.fl_str_mv
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