Crystal field and exchange parameters in KNiF3
- 9 July 1973
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 6 (13) , 2203-2208
- https://doi.org/10.1088/0022-3719/6/13/018
Abstract
Crystal-field and exchange parameters for KNiF3 are derived from APW band energies calculated by Mattheiss. Comparison with the results of previous molecular orbital calculations and experimental data demonstrates that band structure calculations provide a simple and effective way of determining localized interaction parameters. In this work the band and localized state energies are related using the 'decoupling transformation' method. This provides a complete parametrization of the Ni2+ 3d band in this case, for which the Slater-Koster method fails.Keywords
This publication has 17 references indexed in Scilit:
- Theory of Magnetic Exchange Interactions:Exchange in Insulators and SemiconductorsPublished by Elsevier ,2008
- Energy Bands for KNi, SrTi, KMo, and KTaPhysical Review B, 1972
- Superexchange models: I. General theoryJournal of Physics C: Solid State Physics, 1972
- Theory of lanthanide crystal fieldsAdvances in Physics, 1971
- Crystal-Field Effects in the Tight-Binding Approximation: Reand Perovskite StructuresPhysical Review B, 1970
- Parametrization of the correlation crystal fieldJournal of Physics C: Solid State Physics, 1970
- Theory of Superexchange Interaction. I. KMnF3Journal of the Physics Society Japan, 1970
- Exchange Interaction between Nearest-Neighbor Ion Pairs. I.in KMgPhysical Review B, 1967
- Covalency Effects in KNi. II. Optical StudiesPhysical Review B, 1963
- New Approach to the Theory of Superexchange InteractionsPhysical Review B, 1959