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Please use this identifier to cite or link to this item: http://apo.ansto.gov.au/dspace/handle/10238/3975

Title: On the Nature of the Spin Frustration in the CuO2 Ribbon Chains of LiCuVO4: Crystal Structure Determination at 1.6 K, Magnetic Susceptibility Analysis, and Density Functional Evaluation of the Spin Exchange Constants
Authors: Koo, HJ
Lee, C
Whangbo, MH
McIntyre, GJ
Kremer, RK
Keywords: CRYSTAL STRUCTURE
MAGNETIC SUSCEPTIBILITY
DENSITY FUNCTIONAL METHOD
OXIDES
Neutron Diffraction
SPIN EXCHANGE
Issue Date: 18-Apr-2011
Publisher: American Chemical Society
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.
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
URI: http://dx.doi.org/10.1021/ic102518t
http://apo.ansto.gov.au/dspace/handle/10238/3975
ISSN: 0020-1669
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