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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/62297
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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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1844614227684229120 |
score |
13.070432 |