Chemical Physics Letters, Vol.635, 268-272, 2015
Magnetic properties of LiFePO4 compound: A Monte Carlo study
The magnetic properties of LiFePO4 compound are studied by Monte Carlo simulation. The antiferromagnetic spin arrangement consistent with a superexchange mechanism through oxygen orbits is found to be preferred, showing an antiferromagnetic order between corner sharing octahedra along the (0 1 0) direction. This is in agreement with an oxygen-mediated superexchange mechanism for the iron iron magnetic interaction. The Neel temperature of LiFePO4 is deduced from the variation of the magnetization and magnetic susceptibility versus the temperature. The variation of magnetization versus the exchange interaction and the crystal field are established. The magnetic hysteresis cycle of LiFePO4 is obtained. (c) 2015 Elsevier B.V. All rights reserved.