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Magnetism and multiplets in Fe-phthalocyanine molecules

Magnetism and multiplets for Fe-phthalocyanine molecules were investigated based on the constraint density functional theory (DFT) by imposing a density matrix constraint on the d-orbital occupation numbers. We demonstrate that for a single FePc molecule, there are three stationary states of multiplets, 3Eg, 3A2g, and 3B2g, and that the magnetic anisotropy (MA) strongly depends on the multiplet structures. The ground state of the 3A2g obtained from the constraint DFT total energy calculations has planar MA, with the spin moments pointing along the molecule’s planar direction. The columnar stacking structure for α-FePc, with the ground state of the 3Eg, shows planar MA.