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Local character of magnetic coupling in ionic solids

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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.

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MOREIRA, Ibério de pinho ribeiro, ILLAS I RIERA, Francesc, CALZADO, C. j., SANZ, J. f., MALRIEU, J. p., BEN AMOR, N., MAYNAU, D.. Local character of magnetic coupling in ionic solids. _Physical Review B_. 1999. Vol. 59, núm. 10, pàgs. R6593-R6596. [consulta: 28 de gener de 2026]. ISSN: 0163-1829. [Disponible a: https://hdl.handle.net/2445/10840]

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