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Local character of magnetic coupling in ionic solids

 

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Author: Moreira, I. P. R.
Illas, Francesc
Calzado, C.J.
Fernández Sanz, Javier
Malrieu, J.P.
Ben Amor, Nadia
Maynau, Daniel
Department: Universidad de Sevilla. Departamento de Química Física
Date: 1999
Published in: Physical Review B - Condensed Matter and Materials Physics, 59 (10), 6593-6596.
Document type: Article
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
Cite: Moreira, I.P.R., Illas, F., Calzado, C.J., Fernández Sanz, J., Malrieu, J.P., Ben Amor, N. y Maynau, D. (1999). Local character of magnetic coupling in ionic solids. Physical Review B - Condensed Matter and Materials Physics, 59 (10), 6593-6596.
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URI: http://hdl.handle.net/11441/48183

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