Yukie Kitaoka

Magnetism and multiplets in metal-phthalocyanine molecules

Magnetism and multiplets for metal-phthalocyanine (MPc) molecules with transition-metals (M) of Mn and Co were investigated based on the constraint density functional theory calculations by imposing density matrix constraint on the d-orbital occupation numbers. For the MnPc, the ground state is found to be the 4Eg state with the perpendicular magnetic anisotropy with respect to the molecular plane, while for the CoPc, the ground state is the 2A1g state with a planar magnetic anisotropy.

Electronic configurations and magnetic anisotropy in organometallic metallocenes

Electronic configurations and magnetic anisotropy of organometallic metallocenes (MCp2s) were investigated by means of first principles calculations based on the constraint density functional theory. The results predict that the ground states for M = Cr, Mn, Fe, Co, and Ni are the E32g,E22g,A11g,E21g, and A32g states, respectively. The magnetizations of the CoCp2 and NiCp2 energetically favor highly orienting along the perpendicular and parallel directions to the cyclopentadienyl (Cp) plane, respectively, and the others show almost no preference for the magnetic easy axis.