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http://hdl.handle.net/2445/13298| Title: | Towards and ab initio description of magnetism in ionic solids |
| Author: | Illas i Riera, Francesc Casanovas Salas, Jordi García Bach, Ma. de los Ángeles Caballol Lorenzo, Rosa Castell, O. |
| Keywords: | Materials Propietats magnètiques Estructura electrònica Magnetic properties and materials Electronic structure |
| Issue Date: | 1993 |
| Publisher: | American Physical Society |
| Abstract: | The physical contributions to the KNiF3 magnetic exchange coupling integral have been obtained from specially designed ab initio cluster model calculations. Three important mechanisms have been identified. These are the delocalization of the magnetic orbitals into the anion p band, the variational contribution of the second-order interactions, and the many-body terms hidden in the two-body operator and the Heisenberg Hamiltonian. |
| Note: | Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.71.3549 |
| It is part of: | Physical Review Letters, 1993, vol. 71, num. 21, p. 3549-3552 |
| URI: | http://hdl.handle.net/2445/13298 |
| Related resource: | http://dx.doi.org/10.1103/PhysRevLett.71.3549 |
| ISSN: | 0031-9007 |
| Appears in Collections: | Articles publicats en revistes (Física de la Matèria Condensada) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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