Illas i Riera, FrancescCasanovas Salas, JordiGarcía Bach, Ma. de los ÁngelesCaballol Lorenzo, RosaCastell, O.2010-07-052010-07-0519930031-9007https://hdl.handle.net/2445/13298The 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.4 p.application/pdfeng(c) American Physical Society, 1993MaterialsPropietats magnètiquesEstructura electrònicaMagnetic properties and materialsElectronic structureinfo:eu-repo/semantics/article59332info:eu-repo/semantics/openAccess