On the nature of the spin frustration in the CuO(2) ribbon chains of LiCuVO(4): crystal structure determination at 1.6 K, magnetic susceptibility analysis, and density functional evaluation of the spin exchange constants

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dc.contributor.authorKoo, HJen_AU
dc.contributor.authorLee, CHen_AU
dc.contributor.authorWhangbo, MHen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorKremer, RKen_AU
dc.date.accessioned2012-01-11T01:40:20Zen_AU
dc.date.available2012-01-11T01:40:20Zen_AU
dc.date.issued2011-04-18en_AU
dc.date.statistics2012-01-11en_AU
dc.description.abstractThe spin-1/2 Cu(2+) ions of LiCuVO(4) form one-dimensional chains along the b direction, and the spin frustration in LiCuVO(4) is described in terms of the nearest-neighbor ferromagnetic exchange h and the next-nearest-neighbor antiferromagnetic exchange J(2) in these chains. Recently, it has become controversial whether or not J(1) is stronger in magnitude than J(2). To resolve this controversy, we determined the crystal structure of LiCuVO(4) at 1.6 K by neutron diffraction, analyzed the magnetic susceptibility of LiCuVO(4) to deduce the Curie-Weiss temperature theta and the J(2)/J(1) ratio, and finally extracted the spin exchange constants of LiCuVO(4) on the basis of density functional calculations. Our work shows unambiguously that the Curie-Weiss temperature theta of LiCuVO(4) is negative in the range of -20 K, so that J(2) is substantially stronger in magnitude than J(1). © 2011, American Chemical Societyen_AU
dc.identifier.citationKoo, H.J., Lee, C., Whangbo, M.H., McIntyre, G.J., Kremer, R.K. (2011). On the nature of the spin frustration in the CuO(2) ribbon chains of LiCuVO(4): crystal structure determination at 1.6 K, magnetic susceptibility analysis, and density functional evaluation of the spin exchange constants. Inorganic Chemistry, 50(8), 3582-3588. doi:10.1021/ic102518ten_AU
dc.identifier.govdoc3872en_AU
dc.identifier.issn0020-1669en_AU
dc.identifier.issue8en_AU
dc.identifier.journaltitleInorganic Chemistryen_AU
dc.identifier.pagination3582-3588en_AU
dc.identifier.urihttp://dx.doi.org/10.1021/ic102518ten_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/3975en_AU
dc.identifier.volume50en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectCrystal structureen_AU
dc.subjectMagnetic susceptibilityen_AU
dc.subjectDensity functional methoden_AU
dc.subjectOxidesen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectSpin exchangeen_AU
dc.titleOn the nature of the spin frustration in the CuO(2) ribbon chains of LiCuVO(4): crystal structure determination at 1.6 K, magnetic susceptibility analysis, and density functional evaluation of the spin exchange constantsen_AU
dc.typeJournal Articleen_AU
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