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http://hdl.handle.net/2445/10847| Title: | Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3 |
| Author: | Ruiz Sabín, Eliseo Cano Boquera, Joan Álvarez, Santiago (Álvarez Reverter) Alemany i Cahner, Pere Verdaguer, Michel |
| Keywords: | Teoria del funcional de densitat Materials magnètics Density functional theory Magnetic materials |
| Issue Date: | 2000 |
| Publisher: | The American Physical Society |
| Abstract: | A theoretical density-functional study has been carried out to analyze the exchange coupling in the chains of CuGeO3 using discrete models. The results show a good agreement with the experimental exchange coupling constant (J) together with a strong dependence of J with the Cu-O-Cu angle. The calculation of the J values for a distorted model indicates a larger degree of dimerization than those reported previously. |
| Note: | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.61.54 |
| It is part of: | Physical Review B, 2000, vol. 61, núm. 1,p. 54-57 |
| URI: | http://hdl.handle.net/2445/10847 |
| Related resource: | http://dx.doi.org/10.1103/PhysRevB.61.54 |
| ISSN: | 0163-1829 |
| Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Química Inorgànica i Orgànica) |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 151805.pdf | 65.96 kB | Adobe PDF | View/Open |
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