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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, et al. Local character of magnetic coupling in ionic solids. Physical Review B. 1999. Vol. 59, num. 10, pags. R6593-R6596. ISSN 0163-1829. [consulted: 17 of October of 2026]. Available at: https://hdl.handle.net/2445/10840