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http://hdl.handle.net/2445/10846
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DC Field | Value | Language |
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dc.contributor.author | Moreira, Ibério de Pinho Ribeiro | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.date.accessioned | 2010-01-25T11:45:06Z | - |
dc.date.available | 2010-01-25T11:45:06Z | - |
dc.date.issued | 1999 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/10846 | - |
dc.description.abstract | 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. | eng |
dc.format.extent | 7 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.60.5179 | cat |
dc.relation.ispartof | Physical Review B, 1999, vol. 60, núm. 8, p. 5179-5185 | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.60.5179 | - |
dc.rights | (c) The American Physical Society, 1999 | eng |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Estructura electrònica | cat |
dc.subject.classification | Propietats magnètiques | cat |
dc.subject.classification | Interaccions electromagnètiques | cat |
dc.subject.other | Electronic structure | eng |
dc.subject.other | Magnetic properties | eng |
dc.subject.other | Electromagnetic interactions | eng |
dc.title | Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 151619 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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151619.pdf | 89.89 kB | Adobe PDF | View/Open |
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