Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/10804
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Graaf, Coen de | cat |
dc.contributor.author | Moreira, Ibério de Pinho Ribeiro | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.contributor.author | Iglesias, Òscar | cat |
dc.contributor.author | Labarta, Amílcar | cat |
dc.date.accessioned | 2010-01-22T11:41:51Z | - |
dc.date.available | 2010-01-22T11:41:51Z | - |
dc.date.issued | 2002 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/10804 | - |
dc.description.abstract | The magnetic structure of the edge-sharing cuprate compound Li2CuO2 has been investigated with highly correlated ab initio electronic structure calculations. The first- and second-neighbor in-chain magnetic interactions are calculated to be 142 and -22 K, respectively. The ratio between the two parameters is smaller than suggested previously in the literature. The interchain interactions are antiferromagnetic in nature and of the order of a few K only. Monte Carlo simulations using the ab initio parameters to define the spin model Hamiltonian result in a Nel temperature in good agreement with experiment. Spin population analysis situates the magnetic moment on the copper and oxygen ions between the completely localized picture derived from experiment and the more delocalized picture based on local-density calculations. | eng |
dc.format.extent | 11 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.66.014448 | cat |
dc.relation.ispartof | Physical Review B, 2002, vol. 66, núm. 1, p. 014448-1-014448-11 | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.66.014448 | - |
dc.rights | (c) The American Physical Society, 2002 | eng |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Materials magnètics | cat |
dc.subject.classification | Propietats magnètiques | cat |
dc.subject.classification | Mètode de Montecarlo | cat |
dc.subject.other | Magnetic properties | eng |
dc.subject.other | Magnetic materials | eng |
dc.subject.other | Monte Carlo method | eng |
dc.title | Magnetic structure of Li2CuO2: From ab initio calculations to macroscopic simulations | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 504138 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Física de la Matèria Condensada) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
504138.pdf | 380.23 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.