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Special electronic structures of inverse spinels LiMVO4(M = Ni and Cu): a first-principles study

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Abstract

The special behaviours of a random distribution of ions in LiNiVO4 and noncollinear magnetic structures in LiCuVO4 are studied based on density functional theory. For LiNiVO4, the random distribution of Li/Ni ions is ascribed to the cubic ground-state structure of the compound. When Li and Ni ions are distributed alternately and homogeneously, an antiferromagnetic structure is found to be the ground state. Both on-site Coulomb interaction and spin-orbit coupling are found to be essential for LiCuVO4 to acquire the correct noncollinear magnetic structure. Semiconductor bands with a gap of 1.4 eV are obtained for the compound with the noncollinear magnetic structure. The reason for the spin on Cu2+ rotating only in the xy plane is discussed.

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Authors and Affiliations

  1. State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai, 200433, P.R. China

    S. Li & Z. Q. Yang

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  1. S. Li
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Li, S., Yang, Z. Special electronic structures of inverse spinels LiMVO4(M = Ni and Cu): a first-principles study. Eur. Phys. J. B 78, 299–304 (2010). https://doi.org/10.1140/epjb/e2010-10284-8

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