Towards and ab initio description of magnetism in ionic solids

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Título:	Towards and ab initio description of magnetism in ionic solids
Autor/a:	Illas i Riera, Francesc; Casanovas Salas, Jordi; García Bach, Ma. de los Ángeles; Caballol Lorenzo, Rosa; Castell, O.
Otros autores:	Universitat de Barcelona
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.
Materia(s):	-Materials -Propietats magnètiques -Estructura electrònica -Magnetic properties and materials -Electronic structure
Derechos:	(c) American Physical Society, 1993
Tipo de documento:	Artículo Artículo - Versión publicada
Editor:	American Physical Society
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Illas i Riera, Francesc; Casanovas Salas, Jordi; García Bach, Ma. de los Ángeles; Caballol Lorenzo, Rosa; Castell, O.

Illas i Riera, Francesc; Moreira, Ibério de Pinho Ribeiro; Graaf, Cohen de; Castell, O.; Casanovas Salas, Jordi

Moreira, Ibério de Pinho Ribeiro; Suaud, N.; Guihery, N.; Malrieu, J. P.; Caballol Lorenzo, Rosa; Bofill i Villà, Josep M.; Illas i Riera, Francesc

Illas i Riera, Francesc; Ricart, J. M.; Rubio Martínez, Jaime; Casanovas Salas, Jordi

Casanovas Salas, Jordi; Illas i Riera, Francesc

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