Competition between ferromagnetic and antiferromagnetic interaction in monoclinic LiMnO2

摘要

The electronic and magnetic structures of monoclinic LiMnO2 are investigated by first-principles calculations with spin-polarized generalized gradient approximation. It is found that the Mn3+ ion is in the high-spin state. The ground state is found to be an insulating state with competing ferromagnetic and anti ferromagnetic interaction, and it is this competition that results in the spin-glass behavior observed in monoclinic LiMnO2. (C) 2007 Elsevier B.V. All rights reserved.