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Towards and ab initio description of magnetism in ionic solids

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dc.creator Illas i Riera, Francesc
dc.creator Casanovas Salas, Jordi
dc.creator García Bach, Ma. de los Ángeles
dc.creator Caballol Lorenzo, Rosa
dc.creator Castell, O.
dc.date 2010-07-05T10:30:00Z
dc.date 2010-07-05T10:30:00Z
dc.date 1993
dc.date.accessioned 2024-12-16T10:24:25Z
dc.date.available 2024-12-16T10:24:25Z
dc.identifier 0031-9007
dc.identifier http://hdl.handle.net/2445/13298
dc.identifier 59332
dc.identifier.uri http://fima-docencia.ub.edu:8080/xmlui/handle/123456789/17628
dc.description The physical contributions to the KNiF3 magnetic exchange coupling integral have been obtained from specially designed ab initio cluster model calculations. Three important mechanisms have been identified. These are the delocalization of the magnetic orbitals into the anion p band, the variational contribution of the second-order interactions, and the many-body terms hidden in the two-body operator and the Heisenberg Hamiltonian.
dc.format 4 p.
dc.format application/pdf
dc.language eng
dc.publisher American Physical Society
dc.relation Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.71.3549
dc.relation Physical Review Letters, 1993, vol. 71, num. 21, p. 3549-3552
dc.relation http://dx.doi.org/10.1103/PhysRevLett.71.3549
dc.rights (c) American Physical Society, 1993
dc.rights info:eu-repo/semantics/openAccess
dc.source Articles publicats en revistes (Física de la Matèria Condensada)
dc.subject Materials
dc.subject Propietats magnètiques
dc.subject Estructura electrònica
dc.subject Magnetic properties and materials
dc.subject Electronic structure
dc.title Towards and ab initio description of magnetism in ionic solids
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/publishedVersion


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