Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface

We have adapted the maximally localized Wannier function approach of Souza et al (2002 Phys. Rev. B 65 035109) to the density functional theory based SIESTA code (Soler et al 2002 J. Phys.: Condens. Mater. 14 2745) and applied it to the study of Co substitutional impurities in bulk copper as well as...

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Autores: Korytár, Richard, Pruneda, Miguel, Junquera Quintana, Francisco Javier|||0000-0002-9957-8982, Ordejón, Pablo, Lorente, Nicolás
Tipo de recurso: artículo
Fecha de publicación:2010
País:España
Institución:Universidad de Cantabria (UC)
Repositorio:UCrea Repositorio Abierto de la Universidad de Cantabria
Idioma:inglés
OAI Identifier:oai:repositorio.unican.es:10902/4237
Acceso en línea:http://hdl.handle.net/10902/4237
Access Level:acceso abierto
Palabra clave:Wannier functions
Model Hamiltonian
Density functional theory
Electron correlations
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spelling Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surfaceKorytár, RichardPruneda, MiguelJunquera Quintana, Francisco Javier|||0000-0002-9957-8982Ordejón, PabloLorente, NicolásWannier functionsModel HamiltonianDensity functional theoryElectron correlationsWe have adapted the maximally localized Wannier function approach of Souza et al (2002 Phys. Rev. B 65 035109) to the density functional theory based SIESTA code (Soler et al 2002 J. Phys.: Condens. Mater. 14 2745) and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu(111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In order to test the quality of the Wannier approach to surfaces, we have studied the electronic structure of the Cu(111) surface by again transforming the density functional problem into the Wannier representation. An excellent description of the Shockley surface state is attained, permitting us to be confident in the application of this method to future studies of magnetic adsorbates in the presence of an extended surface state.Institute of PhysicsUniversidad de Cantabria20102010-09-01journal articlehttp://purl.org/coar/resource_type/c_6501NAhttp://purl.org/coar/version/c_be7fb7dd8ff6fe43info:eu-repo/semantics/articlehttp://hdl.handle.net/10902/4237Journal of physics. Condensed matter, vol. 22, iss. 38, art, num, 385601 (2010)reponame:UCrea Repositorio Abierto de la Universidad de Cantabriainstname:Universidad de Cantabria (UC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.unican.es:10902/42372026-06-02T12:39:31Z
dc.title.none.fl_str_mv Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
title Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
spellingShingle Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
Korytár, Richard
Wannier functions
Model Hamiltonian
Density functional theory
Electron correlations
title_short Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
title_full Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
title_fullStr Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
title_full_unstemmed Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
title_sort Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface
dc.creator.none.fl_str_mv Korytár, Richard
Pruneda, Miguel
Junquera Quintana, Francisco Javier|||0000-0002-9957-8982
Ordejón, Pablo
Lorente, Nicolás
author Korytár, Richard
author_facet Korytár, Richard
Pruneda, Miguel
Junquera Quintana, Francisco Javier|||0000-0002-9957-8982
Ordejón, Pablo
Lorente, Nicolás
author_role author
author2 Pruneda, Miguel
Junquera Quintana, Francisco Javier|||0000-0002-9957-8982
Ordejón, Pablo
Lorente, Nicolás
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidad de Cantabria
dc.subject.none.fl_str_mv Wannier functions
Model Hamiltonian
Density functional theory
Electron correlations
topic Wannier functions
Model Hamiltonian
Density functional theory
Electron correlations
description We have adapted the maximally localized Wannier function approach of Souza et al (2002 Phys. Rev. B 65 035109) to the density functional theory based SIESTA code (Soler et al 2002 J. Phys.: Condens. Mater. 14 2745) and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu(111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In order to test the quality of the Wannier approach to surfaces, we have studied the electronic structure of the Cu(111) surface by again transforming the density functional problem into the Wannier representation. An excellent description of the Shockley surface state is attained, permitting us to be confident in the application of this method to future studies of magnetic adsorbates in the presence of an extended surface state.
publishDate 2010
dc.date.none.fl_str_mv 2010
2010-09-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
NA
http://purl.org/coar/version/c_be7fb7dd8ff6fe43
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10902/4237
url http://hdl.handle.net/10902/4237
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Institute of Physics
publisher.none.fl_str_mv Institute of Physics
dc.source.none.fl_str_mv Journal of physics. Condensed matter, vol. 22, iss. 38, art, num, 385601 (2010)
reponame:UCrea Repositorio Abierto de la Universidad de Cantabria
instname:Universidad de Cantabria (UC)
instname_str Universidad de Cantabria (UC)
reponame_str UCrea Repositorio Abierto de la Universidad de Cantabria
collection UCrea Repositorio Abierto de la Universidad de Cantabria
repository.name.fl_str_mv
repository.mail.fl_str_mv
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