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We present a numerical study of the magnetic structure of nanostructured ironfluoride, using the Monte-Carlo-Metropolis simulated annealing technique and aclassical Heisenberg Hamiltonian with a superexchange angle dependence. Theparameters are adjusted on experimental results, and the atomic structure andtopology taken from a previous atomistic model of grain boundaries in the samesystem. We find perfect antiferromagnetic crystalline grains and a disorderedmagnetic configuration (speromagnetic like) at the grain boundary, in agreementwith experimental findings. Both the lowest magnetic energy and the rate ofmagnetic frustration are found to be dependent on the relative disorientationof crystalline grains, i.e. on the cationic topology. By simulating hysteresisloops, we find that the magnetization rotation is not spatially uniform. Weconclude on possible extensions of the model.

Coupled structural and magnetic properties of ferric fluoride nanostructures: part II, a Monte-Carlo Heisenberg study