Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory

The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid fun...

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Autores: Muñoz Ramos, David, Harrison, N. M., Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2004
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/10819
Acceso en línea:https://hdl.handle.net/2445/10819
Access Level:acceso abierto
Palabra clave:Estructura electrònica
Propietats magnètiques
Metalls de transició
Teoria del funcional de densitat
Física de l'estat sòlid
Electronic structure
Magnetic properties
Transition metals
Density functional theory
Solid state physics
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spelling Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theoryMuñoz Ramos, DavidHarrison, N. M.Illas i Riera, FrancescEstructura electrònicaPropietats magnètiquesMetalls de transicióTeoria del funcional de densitatFísica de l'estat sòlidElectronic structureMagnetic propertiesTransition metalsDensity functional theorySolid state physicsThe electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.The American Physical Society201020102004info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion9 p.application/pdfhttps://hdl.handle.net/2445/10819Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.69.085115Physical Review B, 2004, vol. 69, núm. 8, p. 085115-1-085115-9http://dx.doi.org/10.1103/PhysRevB.69.085115(c) The American Physical Society, 2004info:eu-repo/semantics/openAccessoai:recercat.cat:2445/108192026-05-29T05:05:01Z
dc.title.none.fl_str_mv Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
title Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
spellingShingle Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
Muñoz Ramos, David
Estructura electrònica
Propietats magnètiques
Metalls de transició
Teoria del funcional de densitat
Física de l'estat sòlid
Electronic structure
Magnetic properties
Transition metals
Density functional theory
Solid state physics
title_short Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
title_full Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
title_fullStr Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
title_full_unstemmed Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
title_sort Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
dc.creator.none.fl_str_mv Muñoz Ramos, David
Harrison, N. M.
Illas i Riera, Francesc
author Muñoz Ramos, David
author_facet Muñoz Ramos, David
Harrison, N. M.
Illas i Riera, Francesc
author_role author
author2 Harrison, N. M.
Illas i Riera, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Estructura electrònica
Propietats magnètiques
Metalls de transició
Teoria del funcional de densitat
Física de l'estat sòlid
Electronic structure
Magnetic properties
Transition metals
Density functional theory
Solid state physics
topic Estructura electrònica
Propietats magnètiques
Metalls de transició
Teoria del funcional de densitat
Física de l'estat sòlid
Electronic structure
Magnetic properties
Transition metals
Density functional theory
Solid state physics
description The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.
publishDate 2004
dc.date.none.fl_str_mv 2004
2010
2010
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/10819
url https://hdl.handle.net/2445/10819
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.69.085115
Physical Review B, 2004, vol. 69, núm. 8, p. 085115-1-085115-9
http://dx.doi.org/10.1103/PhysRevB.69.085115
dc.rights.none.fl_str_mv (c) The American Physical Society, 2004
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The American Physical Society, 2004
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 9 p.
application/pdf
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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