TOWARDS AN AB-INITIO DESCRIPTION OF MAGNETISM IN IONIC SOLIDS

被引：67

作者：

ILLAS, F

CASANOVAS, J

GARCIABACH, MA

CABALLOL, R

CASTELL, O

机构：

[1] UNIV ROVIRA VIRGILI,DEPT QUIM,E-43005 TARRAGONA,SPAIN

[2] UNIV BARCELONA,DEPT FIS FONAMENTAL,E-08028 BARCELONA,SPAIN

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 21期

关键词：

D O I：

10.1103/PhysRevLett.71.3549

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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 of the Heisenberg Hamiltonian.

引用

页码：3549 / 3552

页数：4

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