Eur. Phys. J. B 78, 299-304 (2010)
https://doi.org/10.1140/epjb/e2010-10284-8

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 zyang@fudan.edu.cn

Received: 5 April 2010
Revised: 26 June 2010
Published online: 17 November 2010

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.