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http://hdl.handle.net/2445/13256| Title: | Antiferromagnetic exchange interactions from hybrid density functional theory |
| Author: | Martin, Richard L. Illas i Riera, Francesc |
| Keywords: | Materials Propietats magnètiques Interaccions electromagnètiques Teoria del funcional de densitat Magnetic properties and materials Electromagnetic interactions Density functional theory |
| Issue Date: | 1997 |
| Publisher: | American Physical Society |
| Abstract: | A hybrid theory which combines the full nonlocal ¿exact¿ exchange interaction with the local spin-density approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in La2CuO4, KNiF3, and K2NiF4. The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for La2CuO4. |
| Note: | Reproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.79.1539 |
| It is part of: | Physical Review Letters, 1997, vol. 79, núm. 8, p. 1539-1542 |
| URI: | http://hdl.handle.net/2445/13256 |
| Related resource: | http://dx.doi.org/10.1103/PhysRevLett.79.1539 |
| ISSN: | 0031-9007 |
| Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 125949.pdf | 136.29 kB | Adobe PDF | View/Open |
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