title: Magnetism and multiplets in metal-phthalocyanine molecules.
abstract: 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 thed-orbital occupation numbers. For the MnPc, the ground state is found to be the4Egstate with the perpendicular magnetic anisotropy with respect to the molecular plane, while for the CoPc, the ground state is the2A1gstate with a planar magnetic anisotropy.
authors.forename: Y
authors.initials: Y
authors.lastname: Kitaoka
authors.forename: T
authors.initials: T
authors.lastname: Sakai
authors.forename: K
authors.initials: K
authors.lastname: Nakamura
authors.forename: T
authors.initials: T
authors.lastname: Akiyama
authors.forename: T
authors.initials: T
authors.lastname: Ito