Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4

被引:104
作者
Moreira, IDR
Illas, F
机构
[1] Departament de Química Física, Facultat de Química, Universitat de Barcelona, 08028 Barcelona
来源
PHYSICAL REVIEW B | 1997年 / 55卷 / 07期
关键词
D O I
10.1103/PhysRevB.55.4129
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The origin of magnetic coupling in KNiF3 and K2NiF4 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.
引用
收藏
页码:4129 / 4137
页数:9
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