Artículo
Local character of magnetic coupling in ionic solids
Autor/es | Moreira, I. P. R.
Illas, Francesc Jiménez Calzado, Carmen Fernández Sanz, Javier Malrieu, J.P. Ben Amor, Nadia Maynau, Daniel |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 1999 |
Fecha de depósito | 2016-10-26 |
Publicado en |
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Resumen | 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 ... 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 |
Cita | Moreira, I.P.R., Illas, F., Jiménez Calzado, C., 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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