The structure of the bulk and the (001) surface of V2O5. A DFT+U study

Autores
Ranea, Victor Alejandro; Dammig Quiña, Pablo Leandro
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
GGA(PW91)+Uis applied to the calculation of the structure (lattice parameters) and the electronic structure of theV2O5 bulk and its (001) surface for different values ofUeff used in the literature (0.0, 3.0 and 6.6 eV). Similar surface lattice parameters are calculated for the (001) surface and for the bulk, as well as similar electronic structures. The calculated lattice parameters (a and b for the surface and a, b and c for the bulk) are in good agreement with experimental results. It seems that there is no strong correlation between the calculated lattice parameters and the value ofUeff. The calculated width of the valence band keeps the value of 5 eVfor the three studiedUeff. However, the energy gap between the valence and the conduction bands increases with the value ofUeff.Ueff=3.0 eV seems to be the most adequate value to describe the energy gap after comparison with experimental results. Electronic density contour plots indicate that for a larger (smaller)Ueff the accumulated charge in the V-O(1) bond is overestimated (underestimated). The contour plots (in the a direction) show that the charge distribution V-O(3) is less correlated withUeff than the charge distribution V-O(1), whereas charge distribution V-O(2) seems not to be corretaled withUeff. The energy gap between the valence and the conduction bands seems to be strongly related with the charge distribution in the V-O(1) bond. The V-O(1) bond stability seems to be correlated withUeff. However, the stability of the V-O(2) and V-O (3) bonds seems not to be strongly affected byUeff.
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Dammig Quiña, Pablo Leandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
DENSITY FUNCTIONAL THEORY
DIVANADIUM PENTOXIDE SURFACE
ELECTRONIC STRUCTURE
ENERGY GAP
LATTICE CONSTANTS
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:11336/62297

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network_name_str CONICET Digital (CONICET)
spelling The structure of the bulk and the (001) surface of V2O5. A DFT+U studyRanea, Victor AlejandroDammig Quiña, Pablo LeandroDENSITY FUNCTIONAL THEORYDIVANADIUM PENTOXIDE SURFACEELECTRONIC STRUCTUREENERGY GAPLATTICE CONSTANTShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1GGA(PW91)+Uis applied to the calculation of the structure (lattice parameters) and the electronic structure of theV2O5 bulk and its (001) surface for different values ofUeff used in the literature (0.0, 3.0 and 6.6 eV). Similar surface lattice parameters are calculated for the (001) surface and for the bulk, as well as similar electronic structures. The calculated lattice parameters (a and b for the surface and a, b and c for the bulk) are in good agreement with experimental results. It seems that there is no strong correlation between the calculated lattice parameters and the value ofUeff. The calculated width of the valence band keeps the value of 5 eVfor the three studiedUeff. However, the energy gap between the valence and the conduction bands increases with the value ofUeff.Ueff=3.0 eV seems to be the most adequate value to describe the energy gap after comparison with experimental results. Electronic density contour plots indicate that for a larger (smaller)Ueff the accumulated charge in the V-O(1) bond is overestimated (underestimated). The contour plots (in the a direction) show that the charge distribution V-O(3) is less correlated withUeff than the charge distribution V-O(1), whereas charge distribution V-O(2) seems not to be corretaled withUeff. The energy gap between the valence and the conduction bands seems to be strongly related with the charge distribution in the V-O(1) bond. The V-O(1) bond stability seems to be correlated withUeff. However, the stability of the V-O(2) and V-O (3) bonds seems not to be strongly affected byUeff.Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Dammig Quiña, Pablo Leandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaInstitute of Physics Publishing2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/62297Ranea, Victor Alejandro; Dammig Quiña, Pablo Leandro; The structure of the bulk and the (001) surface of V2O5. A DFT+U study; Institute of Physics Publishing; Materials Research Express; 3; 8; 8-2016; 8500501-85005112053-1591CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1088/2053-1591/3/8/085005info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/2053-1591/3/8/085005/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 Técnicas2025-09-29T10:23:18Zoai:ri.conicet.gov.ar:11336/62297instacron: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 10:23:18.924CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The structure of the bulk and the (001) surface of V2O5. A DFT+U study
title The structure of the bulk and the (001) surface of V2O5. A DFT+U study
spellingShingle The structure of the bulk and the (001) surface of V2O5. A DFT+U study
Ranea, Victor Alejandro
DENSITY FUNCTIONAL THEORY
DIVANADIUM PENTOXIDE SURFACE
ELECTRONIC STRUCTURE
ENERGY GAP
LATTICE CONSTANTS
title_short The structure of the bulk and the (001) surface of V2O5. A DFT+U study
title_full The structure of the bulk and the (001) surface of V2O5. A DFT+U study
title_fullStr The structure of the bulk and the (001) surface of V2O5. A DFT+U study
title_full_unstemmed The structure of the bulk and the (001) surface of V2O5. A DFT+U study
title_sort The structure of the bulk and the (001) surface of V2O5. A DFT+U study
dc.creator.none.fl_str_mv Ranea, Victor Alejandro
Dammig Quiña, Pablo Leandro
author Ranea, Victor Alejandro
author_facet Ranea, Victor Alejandro
Dammig Quiña, Pablo Leandro
author_role author
author2 Dammig Quiña, Pablo Leandro
author2_role author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL THEORY
DIVANADIUM PENTOXIDE SURFACE
ELECTRONIC STRUCTURE
ENERGY GAP
LATTICE CONSTANTS
topic DENSITY FUNCTIONAL THEORY
DIVANADIUM PENTOXIDE SURFACE
ELECTRONIC STRUCTURE
ENERGY GAP
LATTICE CONSTANTS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv GGA(PW91)+Uis applied to the calculation of the structure (lattice parameters) and the electronic structure of theV2O5 bulk and its (001) surface for different values ofUeff used in the literature (0.0, 3.0 and 6.6 eV). Similar surface lattice parameters are calculated for the (001) surface and for the bulk, as well as similar electronic structures. The calculated lattice parameters (a and b for the surface and a, b and c for the bulk) are in good agreement with experimental results. It seems that there is no strong correlation between the calculated lattice parameters and the value ofUeff. The calculated width of the valence band keeps the value of 5 eVfor the three studiedUeff. However, the energy gap between the valence and the conduction bands increases with the value ofUeff.Ueff=3.0 eV seems to be the most adequate value to describe the energy gap after comparison with experimental results. Electronic density contour plots indicate that for a larger (smaller)Ueff the accumulated charge in the V-O(1) bond is overestimated (underestimated). The contour plots (in the a direction) show that the charge distribution V-O(3) is less correlated withUeff than the charge distribution V-O(1), whereas charge distribution V-O(2) seems not to be corretaled withUeff. The energy gap between the valence and the conduction bands seems to be strongly related with the charge distribution in the V-O(1) bond. The V-O(1) bond stability seems to be correlated withUeff. However, the stability of the V-O(2) and V-O (3) bonds seems not to be strongly affected byUeff.
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Dammig Quiña, Pablo Leandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description GGA(PW91)+Uis applied to the calculation of the structure (lattice parameters) and the electronic structure of theV2O5 bulk and its (001) surface for different values ofUeff used in the literature (0.0, 3.0 and 6.6 eV). Similar surface lattice parameters are calculated for the (001) surface and for the bulk, as well as similar electronic structures. The calculated lattice parameters (a and b for the surface and a, b and c for the bulk) are in good agreement with experimental results. It seems that there is no strong correlation between the calculated lattice parameters and the value ofUeff. The calculated width of the valence band keeps the value of 5 eVfor the three studiedUeff. However, the energy gap between the valence and the conduction bands increases with the value ofUeff.Ueff=3.0 eV seems to be the most adequate value to describe the energy gap after comparison with experimental results. Electronic density contour plots indicate that for a larger (smaller)Ueff the accumulated charge in the V-O(1) bond is overestimated (underestimated). The contour plots (in the a direction) show that the charge distribution V-O(3) is less correlated withUeff than the charge distribution V-O(1), whereas charge distribution V-O(2) seems not to be corretaled withUeff. The energy gap between the valence and the conduction bands seems to be strongly related with the charge distribution in the V-O(1) bond. The V-O(1) bond stability seems to be correlated withUeff. However, the stability of the V-O(2) and V-O (3) bonds seems not to be strongly affected byUeff.
publishDate 2016
dc.date.none.fl_str_mv 2016-08
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/11336/62297
Ranea, Victor Alejandro; Dammig Quiña, Pablo Leandro; The structure of the bulk and the (001) surface of V2O5. A DFT+U study; Institute of Physics Publishing; Materials Research Express; 3; 8; 8-2016; 8500501-8500511
2053-1591
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62297
identifier_str_mv Ranea, Victor Alejandro; Dammig Quiña, Pablo Leandro; The structure of the bulk and the (001) surface of V2O5. A DFT+U study; Institute of Physics Publishing; Materials Research Express; 3; 8; 8-2016; 8500501-8500511
2053-1591
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/2053-1591/3/8/085005
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/2053-1591/3/8/085005/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
application/pdf
dc.publisher.none.fl_str_mv Institute of Physics Publishing
publisher.none.fl_str_mv Institute of Physics 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
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