Magnetism and multiplets in Fe-phthalocyanine molecules

Yukie Kitaoka, Kohji Nakamura, Toru Akiyama, Tomonori Ito, M. Weinert, A. J. Freeman

Research output: Contribution to journalArticlepeer-review


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, 3 E g, 3 A 2g, and 3 B 2g, and that the magnetic anisotropy (MA) strongly depends on the multiplet structures. The ground state of the 3 A 2g 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 3 E g, shows planar MA.

Original languageEnglish
Pages (from-to)695-698
Number of pages4
JournalJournal of the Korean Physical Society
Issue number3
Publication statusPublished - Aug 2013


  • First-principles calculations
  • Magnetic anisotropy
  • Molecular magnets

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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