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http://hdl.handle.net/2445/164461
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DC Field | Value | Language |
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dc.contributor.author | Graaf, Coen de | - |
dc.contributor.author | Moreira, Ibério de Pinho Ribeiro | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2020-06-05T11:13:23Z | - |
dc.date.available | 2020-06-05T11:13:23Z | - |
dc.date.issued | 2000 | - |
dc.identifier.issn | 1661-6596 | - |
dc.identifier.uri | http://hdl.handle.net/2445/164461 | - |
dc.description.abstract | State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li2CuO2 in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic coupling constants is investigated from first principles embedded cluster calculations. The convergence of the results is carefully tested for the cluster size. In contrast to the earlier findings, it is predicted that J2 is only ~15% of J1. In particular, it is shown that a large J2 appears when the Li+ ions are not explicitly included in the calculation. | - |
dc.format.extent | 11 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | MDPI | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.3390/ijms1030028 | - |
dc.relation.ispartof | International Journal of Molecular Sciences, 2000, vol. 1, num. 3, p. 28-38 | - |
dc.relation.uri | https://doi.org/10.3390/ijms1030028 | - |
dc.rights | cc-by (c) Graff, Cohen de et al., 2000 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Propietats magnètiques | - |
dc.subject.classification | Química de l'estat sòlid | - |
dc.subject.other | Magnetic properties | - |
dc.subject.other | Solid state chemistry | - |
dc.title | Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2 | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 519932 | - |
dc.date.updated | 2020-06-05T11:13:23Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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519932.pdf | 369.99 kB | Adobe PDF | View/Open |
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