Special electronic structures of inverse spinels LiMVO4(M = Ni and Cu): a first-principles study
State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai, 200433, P.R. China
Corresponding author: a firstname.lastname@example.org
Revised: 26 June 2010
Published online: 17 November 2010
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010