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Towards and ab initio description of magnetism in ionic solids

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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.

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Articles publicats en revistes (Física de la Matèria Condensada)

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Towards and ab initio description of magnetism in ionic solids