Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods

Autores
Tinte, Silvia Noemi; Shirley, Eric
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We analyze the vibrational effects on the Ti 1s excited states in cubic SrTiO3 and related pre-edge x-ray absorption fine structure using first-principles methods. Ground-state, total-energy and electron-core hole Bethe-Salpeter calculations are performed for different atomic configurations related to eg-symmetry distortions of SrTiO3. From these, we can obtain normal-mode gradients of the electronic excited-state energy, i.e., of the excited-state Born-Oppenheimer surface. This yields the corresponding electron-phonon coupling coefficients that allow us to predict the spectral broadening induced by those vibrational modes.
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Shirley, Eric. National Institute Of Standards And Technology; Estados Unidos
Materia
Vibrational Effects
Excited States
First Principles
Bethe Salpeter
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/19508
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/19508
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methodsTinte, Silvia NoemiShirley, EricVibrational EffectsExcited StatesFirst PrinciplesBethe Salpeterhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We analyze the vibrational effects on the Ti 1s excited states in cubic SrTiO3 and related pre-edge x-ray absorption fine structure using first-principles methods. Ground-state, total-energy and electron-core hole Bethe-Salpeter calculations are performed for different atomic configurations related to eg-symmetry distortions of SrTiO3. From these, we can obtain normal-mode gradients of the electronic excited-state energy, i.e., of the excited-state Born-Oppenheimer surface. This yields the corresponding electron-phonon coupling coefficients that allow us to predict the spectral broadening induced by those vibrational modes.Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; ArgentinaFil: Shirley, Eric. National Institute Of Standards And Technology; Estados UnidosIop Publishing2008-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/19508Tinte, Silvia Noemi; Shirley, Eric; Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods; Iop Publishing; Journal Of Physics: Condensed Matter; 20; 36; 12-2008; 1-6; 3652210953-8984enginfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/20/36/365221info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/20/36/365221/metainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:44:43Zoai:ri.conicet.gov.ar:11336/19508instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-11-12 09:44:43.58CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
title Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
spellingShingle Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
Tinte, Silvia Noemi
Vibrational Effects
Excited States
First Principles
Bethe Salpeter
title_short Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
title_full Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
title_fullStr Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
title_full_unstemmed Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
title_sort Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods
dc.creator.none.fl_str_mv Tinte, Silvia Noemi
Shirley, Eric
author Tinte, Silvia Noemi
author_facet Tinte, Silvia Noemi
Shirley, Eric
author_role author
author2 Shirley, Eric
author2_role author
dc.subject.none.fl_str_mv Vibrational Effects
Excited States
First Principles
Bethe Salpeter
topic Vibrational Effects
Excited States
First Principles
Bethe Salpeter
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We analyze the vibrational effects on the Ti 1s excited states in cubic SrTiO3 and related pre-edge x-ray absorption fine structure using first-principles methods. Ground-state, total-energy and electron-core hole Bethe-Salpeter calculations are performed for different atomic configurations related to eg-symmetry distortions of SrTiO3. From these, we can obtain normal-mode gradients of the electronic excited-state energy, i.e., of the excited-state Born-Oppenheimer surface. This yields the corresponding electron-phonon coupling coefficients that allow us to predict the spectral broadening induced by those vibrational modes.
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Shirley, Eric. National Institute Of Standards And Technology; Estados Unidos
description We analyze the vibrational effects on the Ti 1s excited states in cubic SrTiO3 and related pre-edge x-ray absorption fine structure using first-principles methods. Ground-state, total-energy and electron-core hole Bethe-Salpeter calculations are performed for different atomic configurations related to eg-symmetry distortions of SrTiO3. From these, we can obtain normal-mode gradients of the electronic excited-state energy, i.e., of the excited-state Born-Oppenheimer surface. This yields the corresponding electron-phonon coupling coefficients that allow us to predict the spectral broadening induced by those vibrational modes.
publishDate 2008
dc.date.none.fl_str_mv 2008-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/19508
Tinte, Silvia Noemi; Shirley, Eric; Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods; Iop Publishing; Journal Of Physics: Condensed Matter; 20; 36; 12-2008; 1-6; 365221
0953-8984
url http://hdl.handle.net/11336/19508
identifier_str_mv Tinte, Silvia Noemi; Shirley, Eric; Vibrational effects on SrTiO3 Ti 1s absorption spectra studied using first-principles methods; Iop Publishing; Journal Of Physics: Condensed Matter; 20; 36; 12-2008; 1-6; 365221
0953-8984
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/20/36/365221
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/20/36/365221/meta
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Iop Publishing
publisher.none.fl_str_mv Iop Publishing
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1848597784242946048
score 12.976206

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