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American Physical Society, Physical Review B (Condensed Matter), 10(59), p. R6593-R6596, 1999

DOI: 10.1103/physrevb.59.r6593

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Local character of magnetic coupling in ionic solids

This paper is available in a repository.
This paper is available in a repository.

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Abstract

Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences associated with quantum states defining the Heisenberg constant J. For a series of ionic solids including KNiF3, K2NiF4, KCuF3, K2CuF4, and high- Tc parent compound La2CuO4, the J experimental value is quantitatively reproduced. This result has fundamental implications because J values have been calculated from a finite cluster model whereas experiments refer to infinite solids. The present study permits us to firmly establish that in these wide-gap insulators, J is determined from strongly local electronic interactions involving two magnetic centers only thus providing an ab initio support to commonly used model Hamiltonians.