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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Date
2011-04-18
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Publisher
American Chemical Society
Abstract
The 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 Society
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Keywords
Crystal structure, Magnetic susceptibility, Density functional method, Oxides, Neutron diffraction, Spin exchange
Citation
Koo, 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/ic102518t
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