Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects

Autores
Lawler, H. M.; Rehr, J. J.; Vila, F.; Dalosto, Sergio Daniel; Shirley, E. L.; Levine, Z. H.
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A first-principles approach is presented for calculations of optical, ultraviolet spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the NBSE code combined with ground-state density-functional theory calculations from the electronic structure code ABINIT. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of alpha-phase SiO2 and the rutile and anatase phases of TiO2. An interpretation of the strong birefringence in TiO2 is presented.
Fil: Lawler, H. M.. University of Washington; Estados Unidos
Fil: Rehr, J. J.. University of Washington; Estados Unidos
Fil: Vila, F.. University of Washington; Estados Unidos
Fil: Dalosto, Sergio Daniel. 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, E. L.. National Institute of Standards and Technology; Estados Unidos
Fil: Levine, Z. H.. National Institute of Standards and Technology; Estados Unidos
Materia
Excited States
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:11336/19784
Acceder
id CONICETDig_3a07ad378d514a78601f42916072ee2a
oai_identifier_str oai:ri.conicet.gov.ar:11336/19784
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effectsLawler, H. M.Rehr, J. J.Vila, F.Dalosto, Sergio DanielShirley, E. L.Levine, Z. H.Excited Stateshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A first-principles approach is presented for calculations of optical, ultraviolet spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the NBSE code combined with ground-state density-functional theory calculations from the electronic structure code ABINIT. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of alpha-phase SiO2 and the rutile and anatase phases of TiO2. An interpretation of the strong birefringence in TiO2 is presented.Fil: Lawler, H. M.. University of Washington; Estados UnidosFil: Rehr, J. J.. University of Washington; Estados UnidosFil: Vila, F.. University of Washington; Estados UnidosFil: Dalosto, Sergio Daniel. 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, E. L.. National Institute of Standards and Technology; Estados UnidosFil: Levine, Z. H.. National Institute of Standards and Technology; Estados UnidosAmerican Physical Society2008-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/19784Lawler, H. M.; Rehr, J. J.; Vila, F.; Dalosto, Sergio Daniel; Shirley, E. L.; et al.; Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 78; 20; 11-2008; 205108-2051161098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.78.205108info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.205108info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:13Zoai:ri.conicet.gov.ar:11336/19784instacron: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:34982025-09-03 09:47:13.822CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
title Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
spellingShingle Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
Lawler, H. M.
Excited States
title_short Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
title_full Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
title_fullStr Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
title_full_unstemmed Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
title_sort Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects
dc.creator.none.fl_str_mv Lawler, H. M.
Rehr, J. J.
Vila, F.
Dalosto, Sergio Daniel
Shirley, E. L.
Levine, Z. H.
author Lawler, H. M.
author_facet Lawler, H. M.
Rehr, J. J.
Vila, F.
Dalosto, Sergio Daniel
Shirley, E. L.
Levine, Z. H.
author_role author
author2 Rehr, J. J.
Vila, F.
Dalosto, Sergio Daniel
Shirley, E. L.
Levine, Z. H.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Excited States
topic Excited States
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A first-principles approach is presented for calculations of optical, ultraviolet spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the NBSE code combined with ground-state density-functional theory calculations from the electronic structure code ABINIT. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of alpha-phase SiO2 and the rutile and anatase phases of TiO2. An interpretation of the strong birefringence in TiO2 is presented.
Fil: Lawler, H. M.. University of Washington; Estados Unidos
Fil: Rehr, J. J.. University of Washington; Estados Unidos
Fil: Vila, F.. University of Washington; Estados Unidos
Fil: Dalosto, Sergio Daniel. 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, E. L.. National Institute of Standards and Technology; Estados Unidos
Fil: Levine, Z. H.. National Institute of Standards and Technology; Estados Unidos
description A first-principles approach is presented for calculations of optical, ultraviolet spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the NBSE code combined with ground-state density-functional theory calculations from the electronic structure code ABINIT. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of alpha-phase SiO2 and the rutile and anatase phases of TiO2. An interpretation of the strong birefringence in TiO2 is presented.
publishDate 2008
dc.date.none.fl_str_mv 2008-11
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/11336/19784
Lawler, H. M.; Rehr, J. J.; Vila, F.; Dalosto, Sergio Daniel; Shirley, E. L.; et al.; Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 78; 20; 11-2008; 205108-205116
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/19784
identifier_str_mv Lawler, H. M.; Rehr, J. J.; Vila, F.; Dalosto, Sergio Daniel; Shirley, E. L.; et al.; Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 78; 20; 11-2008; 205108-205116
1098-0121
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.78.205108
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.205108
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 American Physical Society
publisher.none.fl_str_mv American Physical Society
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_ 1842268843563548672
score 13.13397

Publicaciones similares