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Towards and ab initio description of magnetism in ionic solids
Illas i Riera, Francesc; Casanovas Salas, Jordi; García Bach, Ma. de los Ángeles; Caballol Lorenzo, Rosa; Castell, O.
Universitat de Barcelona
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.
06-07-2010
Materials
Propietats magnètiques
Estructura electrònica
Magnetic properties and materials
Electronic structure
(c) American Physical Society, 1993
Artículo
American Physical Society
         

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