Magnetism and multiplets in Fe-phthalocyanine molecules

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

Research output: Contribution to journalArticle

Abstract

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
Volume63
Issue number3
DOIs
Publication statusPublished - Aug 2013

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fine structure
anisotropy
density functional theory
molecules
ground state
occupation
moments
orbitals
energy

Keywords

  • First-principles calculations
  • Magnetic anisotropy
  • Molecular magnets

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Magnetism and multiplets in Fe-phthalocyanine molecules. / Kitaoka, Yukie; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Weinert, M.; Freeman, Arthur J.

In: Journal of the Korean Physical Society, Vol. 63, No. 3, 08.2013, p. 695-698.

Research output: Contribution to journalArticle

Kitaoka, Y, Nakamura, K, Akiyama, T, Ito, T, Weinert, M & Freeman, AJ 2013, 'Magnetism and multiplets in Fe-phthalocyanine molecules', Journal of the Korean Physical Society, vol. 63, no. 3, pp. 695-698. https://doi.org/10.3938/jkps.63.695
Kitaoka, Yukie ; Nakamura, Kohji ; Akiyama, Toru ; Ito, Tomonori ; Weinert, M. ; Freeman, Arthur J. / Magnetism and multiplets in Fe-phthalocyanine molecules. In: Journal of the Korean Physical Society. 2013 ; Vol. 63, No. 3. pp. 695-698.
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