Please use this identifier to cite or link to this item:
|Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4s
|Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
|The American Physical Society
|The origin of magnetic coupling in KNiF3 and K2 NiF4 is studied by means of an ab initio cluster model approach. By a detailed study of the mapping between eigenstates of the exact nonrelativistic and spin model Hamiltonians it is possible to obtain the magnetic coupling constant J and to compare ab initio cluster-model values with those resulting from ab initio periodic Hartree-Fock calculations. This comparison shows that J is strongly determined by two-body interactions; this is a surprising and unexpected result. The importance of the ligands surrounding the basic metal-ligand-metal interacting unit is reexamined by using two different partitions and the constrained space orbital variation method of analysis. This decomposition enables us to show that this effect is basically environmental. Finally, dynamical electronic correlation effects have found to be critical in determining the final value of the magnetic coupling constant.
|Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.55.4129
|It is part of:
|Physical Review B, 1997, vol. 55, núm. 7, p. 4129-4137.
|Appears in Collections:
|Articles publicats en revistes (Ciència dels Materials i Química Física)
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.