A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’

Autores
German, Estefania; Faccio Sgiorovello, Ricardo Juan; Mombrú, Alvaro W
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2?B and for hydrogen titanate (H2Ti3O7) bulk. Optimum U parameter values were found for each system, balancing geometric changes and electronic properties, namely, U = 4 eV for anatase and TiO2?B, U = 5 eV for rutile and hydrogen titanate. Although the addition of this parameter improves the prediction of electronic properties, with no significant structural changes, we found that it would not be adequate for predicting vibrational properties.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad de la República; Uruguay
Fil: Faccio Sgiorovello, Ricardo Juan. Universidad de la República; Uruguay
Fil: Mombrú, Alvaro W. Universidad de la República; Uruguay
Materia
DFT
HUBBARD
TIO2
THERMODYNAMIC PROPERTIES
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:11336/63570
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’German, EstefaniaFaccio Sgiorovello, Ricardo JuanMombrú, Alvaro WDFTHUBBARDTIO2THERMODYNAMIC PROPERTIEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2?B and for hydrogen titanate (H2Ti3O7) bulk. Optimum U parameter values were found for each system, balancing geometric changes and electronic properties, namely, U = 4 eV for anatase and TiO2?B, U = 5 eV for rutile and hydrogen titanate. Although the addition of this parameter improves the prediction of electronic properties, with no significant structural changes, we found that it would not be adequate for predicting vibrational properties.Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad de la República; UruguayFil: Faccio Sgiorovello, Ricardo Juan. Universidad de la República; UruguayFil: Mombrú, Alvaro W. Universidad de la República; UruguayIOP Science2017-12-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/63570German, Estefania; Faccio Sgiorovello, Ricardo Juan; Mombrú, Alvaro W; A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’; IOP Science; Journal of Physics Communications; 1; 5; 8-12-2017; 1-10; 0550062399-6528CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/2399-6528/aa8573info:eu-repo/semantics/altIdentifier/doi/10.1088/2399-6528/aa8573info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:47:22Zoai:ri.conicet.gov.ar:11336/63570instacron: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:34982025-09-29 09:47:22.812CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
title A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
spellingShingle A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
German, Estefania
DFT
HUBBARD
TIO2
THERMODYNAMIC PROPERTIES
title_short A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
title_full A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
title_fullStr A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
title_full_unstemmed A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
title_sort A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
dc.creator.none.fl_str_mv German, Estefania
Faccio Sgiorovello, Ricardo Juan
Mombrú, Alvaro W
author German, Estefania
author_facet German, Estefania
Faccio Sgiorovello, Ricardo Juan
Mombrú, Alvaro W
author_role author
author2 Faccio Sgiorovello, Ricardo Juan
Mombrú, Alvaro W
author2_role author
author
dc.subject.none.fl_str_mv DFT
HUBBARD
TIO2
THERMODYNAMIC PROPERTIES
topic DFT
HUBBARD
TIO2
THERMODYNAMIC PROPERTIES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2?B and for hydrogen titanate (H2Ti3O7) bulk. Optimum U parameter values were found for each system, balancing geometric changes and electronic properties, namely, U = 4 eV for anatase and TiO2?B, U = 5 eV for rutile and hydrogen titanate. Although the addition of this parameter improves the prediction of electronic properties, with no significant structural changes, we found that it would not be adequate for predicting vibrational properties.
Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad de la República; Uruguay
Fil: Faccio Sgiorovello, Ricardo Juan. Universidad de la República; Uruguay
Fil: Mombrú, Alvaro W. Universidad de la República; Uruguay
description Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2?B and for hydrogen titanate (H2Ti3O7) bulk. Optimum U parameter values were found for each system, balancing geometric changes and electronic properties, namely, U = 4 eV for anatase and TiO2?B, U = 5 eV for rutile and hydrogen titanate. Although the addition of this parameter improves the prediction of electronic properties, with no significant structural changes, we found that it would not be adequate for predicting vibrational properties.
publishDate 2017
dc.date.none.fl_str_mv 2017-12-08
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/11336/63570
German, Estefania; Faccio Sgiorovello, Ricardo Juan; Mombrú, Alvaro W; A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’; IOP Science; Journal of Physics Communications; 1; 5; 8-12-2017; 1-10; 055006
2399-6528
CONICET Digital
CONICET
url http://hdl.handle.net/11336/63570
identifier_str_mv German, Estefania; Faccio Sgiorovello, Ricardo Juan; Mombrú, Alvaro W; A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’; IOP Science; Journal of Physics Communications; 1; 5; 8-12-2017; 1-10; 055006
2399-6528
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/2399-6528/aa8573
info:eu-repo/semantics/altIdentifier/doi/10.1088/2399-6528/aa8573
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 Science
publisher.none.fl_str_mv IOP Science
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
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score 13.070432

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