Electronic structure and magnetism of Fe-doped LiNbO3

► Substitution of Li with Fe in LiNbO3 will induce strong spin coupling between Fe and Nb. ► The theoretical maximum magnetic moment can arrive to 5.18 μB. ► Fe-doped LiNbO3 with Fe on Li site can be obtained by ion implantation. ► The experimental maximum atomic magnetic moment is 3.33 μB/Fe.