Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5
dc.bibliographicCitation.journalTitle | New Journal of Physics | eng |
dc.bibliographicCitation.volume | 11 | |
dc.contributor.author | Janson, O. | |
dc.contributor.author | Schnelle, W. | |
dc.contributor.author | Schmidt, M. | |
dc.contributor.author | Prots, Yu | |
dc.contributor.author | Drechsler, S.-L. | |
dc.contributor.author | Filatov, S.K. | |
dc.contributor.author | Rosner, H. | |
dc.date.accessioned | 2018-06-12T16:44:17Z | |
dc.date.available | 2019-06-28T12:40:05Z | |
dc.date.issued | 2009 | |
dc.description.abstract | A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-one-dimensional (1D) magnetism with leading antiferromagnetic (AFM) couplings and an AFM ordering temperature of 17 K. For microscopic insight, full-potential density functional theory (DFT) calculations within the local density approximation (LDA) were performed. Using the resulting band structure, a consistent set of transfer integrals for an effective one-band tight-binding model was obtained. Electronic correlations were treated on a mean-field level starting from LDA (LSDA+U method) and on a model level (Hubbard model). With excellent agreement between experiment and theory, we find that only two couplings in CuSe2O5 are relevant: the nearest-neighbour intra-chain interaction of 165 K and a non-frustrated inter-chain (IC) coupling of 20 K. From a comparison with structurally related systems (Sr2Cu(PO4)2, Bi2CuO4), general implications for a magnetic ordering in presence of IC frustration are made. | eng |
dc.description.version | publishedVersion | eng |
dc.format | application/pdf | |
dc.identifier.uri | https://doi.org/10.34657/1489 | |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/4385 | |
dc.language.iso | eng | eng |
dc.publisher | Milton Park : Taylor & Francis | eng |
dc.relation.doi | https://doi.org/10.1088/1367-2630/11/11/113034 | |
dc.rights.license | CC BY-NC-SA 3.0 Unported | eng |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-sa/3.0/ | eng |
dc.subject.ddc | 530 | eng |
dc.subject.other | AFM | eng |
dc.subject.other | Antiferromagnetics | eng |
dc.subject.other | Chain interactions | eng |
dc.subject.other | Electronic correlation | eng |
dc.subject.other | Heisenberg chains | eng |
dc.subject.other | Heisenberg system | eng |
dc.subject.other | LSDA + U | eng |
dc.subject.other | Magnetic models | eng |
dc.subject.other | Magnetic ordering | eng |
dc.subject.other | Mean-field level | eng |
dc.subject.other | Nearest-neighbour | eng |
dc.subject.other | Ordering temperature | eng |
dc.subject.other | Potential density | eng |
dc.subject.other | Quasi-one-dimensional | eng |
dc.subject.other | Related systems | eng |
dc.subject.other | Theoretical study | eng |
dc.subject.other | Tight binding model | eng |
dc.subject.other | Transfer integral | eng |
dc.title | Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5 | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | eng |
wgl.contributor | IFWD | eng |
wgl.subject | Physik | eng |
wgl.type | Zeitschriftenartikel | eng |
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