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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 J(1) 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 θ 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 θ of LiCuVO(4) is negative in the range of -20 K, so that J(2) is substantially stronger in magnitude than J(1).

inorganic chemistry

On the Nature of the Spin Frustration in the CuO<sub>2</sub> Ribbon Chains of LiCuVO<sub>4</sub>: Crystal Structure Determination at 1.6 K, Magnetic Susceptibility Analysis, and Density Functional Evaluation of the Spin Exchange Constants

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

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