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Title: Towards and ab initio description of magnetism in ionic solids
Author: Illas i Riera, Francesc
Casanovas Salas, Jordi
García Bach, Ma. de los Ángeles
Caballol Lorenzo, Rosa
Castell, O.
Keywords: Materials
Propietats magnètiques
Estructura electrònica
Magnetic properties and materials
Electronic structure
Issue Date: 1993
Publisher: American Physical Society
Abstract: 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.
Note: Reproducció digital del document proporcionada per PROLA i
It is part of: Physical Review Letters, 1993, vol. 71, num. 21, p. 3549-3552
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ISSN: 0031-9007
Appears in Collections:Articles publicats en revistes (Física de la Matèria Condensada)
Articles publicats en revistes (Ciència dels Materials i Química Física)

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