Title:
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Towards and ab initio description of magnetism in ionic solids
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Author:
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Illas i Riera, Francesc; Casanovas Salas, Jordi; García Bach, Ma. de los Ángeles; Caballol Lorenzo, Rosa; Castell, O.
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Other authors:
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Universitat de Barcelona |
Abstract:
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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. |
Subject(s):
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-Materials -Propietats magnètiques -Estructura electrònica -Magnetic properties and materials -Electronic structure |
Rights:
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(c) American Physical Society, 1993
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Document type:
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Article Article - Published version |
Published by:
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American Physical Society
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