Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems

The ab initio cluster model approach has been used to study the electronic structure and magnetic coupling of KCuF3 and K2CuF4 in their various ordered polytype crystal forms. Due to a cooperative Jahn-Teller distortion these systems exhibit strong anisotropies. In particular, the magnetic propertie...

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Authors: Moreira, Ibério de Pinho Ribeiro, Illas i Riera, Francesc
Format: article
Status:Published version
Publication Date:1999
Country:España
Institution:Universidad de Barcelona
Repository:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/10846
Online Access:https://hdl.handle.net/2445/10846
Access Level:Open access
Keyword:Estructura electrònica
Propietats magnètiques
Interaccions electromagnètiques
Electronic structure
Magnetic properties
Electromagnetic interactions
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spelling Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional SystemsMoreira, Ibério de Pinho RibeiroIllas i Riera, FrancescEstructura electrònicaPropietats magnètiquesInteraccions electromagnètiquesElectronic structureMagnetic propertiesElectromagnetic interactionsThe ab initio cluster model approach has been used to study the electronic structure and magnetic coupling of KCuF3 and K2CuF4 in their various ordered polytype crystal forms. Due to a cooperative Jahn-Teller distortion these systems exhibit strong anisotropies. In particular, the magnetic properties strongly differ from those of isomorphic compounds. Hence, KCuF3 is a quasi-one-dimensional (1D) nearest neighbor Heisenberg antiferromagnet whereas K2CuF4 is the only ferromagnet among the K2MF4 series of compounds (M=Mn, Fe, Co, Ni, and Cu) behaving all as quasi-2D nearest neighbor Heisenberg systems. Different ab initio techniques are used to explore the magnetic coupling in these systems. All methods, including unrestricted Hartree-Fock, are able to explain the magnetic ordering. However, quantitative agreement with experiment is reached only when using a state-of-the-art configuration interaction approach. Finally, an analysis of the dependence of the magnetic coupling constant with respect to distortion parameters is presented.The American Physical Society1999info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/10846Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.60.5179Physical Review B, 1999, vol. 60, núm. 8, p. 5179-5185http://dx.doi.org/10.1103/PhysRevB.60.5179(c) The American Physical Society, 1999info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/108462026-05-27T06:46:51Z
dc.title.none.fl_str_mv Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
title Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
spellingShingle Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
Moreira, Ibério de Pinho Ribeiro
Estructura electrònica
Propietats magnètiques
Interaccions electromagnètiques
Electronic structure
Magnetic properties
Electromagnetic interactions
title_short Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
title_full Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
title_fullStr Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
title_full_unstemmed Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
title_sort Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
dc.creator.none.fl_str_mv Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
author Moreira, Ibério de Pinho Ribeiro
author_facet Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
author_role author
author2 Illas i Riera, Francesc
author2_role author
dc.subject.none.fl_str_mv Estructura electrònica
Propietats magnètiques
Interaccions electromagnètiques
Electronic structure
Magnetic properties
Electromagnetic interactions
topic Estructura electrònica
Propietats magnètiques
Interaccions electromagnètiques
Electronic structure
Magnetic properties
Electromagnetic interactions
description The ab initio cluster model approach has been used to study the electronic structure and magnetic coupling of KCuF3 and K2CuF4 in their various ordered polytype crystal forms. Due to a cooperative Jahn-Teller distortion these systems exhibit strong anisotropies. In particular, the magnetic properties strongly differ from those of isomorphic compounds. Hence, KCuF3 is a quasi-one-dimensional (1D) nearest neighbor Heisenberg antiferromagnet whereas K2CuF4 is the only ferromagnet among the K2MF4 series of compounds (M=Mn, Fe, Co, Ni, and Cu) behaving all as quasi-2D nearest neighbor Heisenberg systems. Different ab initio techniques are used to explore the magnetic coupling in these systems. All methods, including unrestricted Hartree-Fock, are able to explain the magnetic ordering. However, quantitative agreement with experiment is reached only when using a state-of-the-art configuration interaction approach. Finally, an analysis of the dependence of the magnetic coupling constant with respect to distortion parameters is presented.
publishDate 1999
dc.date.none.fl_str_mv 1999
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/2445/10846
url https://hdl.handle.net/2445/10846
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.60.5179
Physical Review B, 1999, vol. 60, núm. 8, p. 5179-5185
http://dx.doi.org/10.1103/PhysRevB.60.5179
dc.rights.none.fl_str_mv (c) The American Physical Society, 1999
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The American Physical Society, 1999
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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