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Title: Local character of magnetic coupling in ionic solids
Author: Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
Calzado, C. J.
Sanz, J. F.
Malrieu, J. P.
Ben Amor, N.
Maynau, D.
Keywords: Materials magnètics
Propietats magnètiques
Física de l'estat sòlid
Magnetic properties
Solid state physics
Magnetic materials
Issue Date: 1999
Publisher: The American Physical Society
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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1999, vol. 59, núm. 10, p. R6593-R6596
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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