Journal of the Korean Physical Society

, Volume 63, Issue 3, pp 695–698 | Cite as

Magnetism and multiplets in Fe-phthalocyanine molecules

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

Keywords

Magnetic anisotropy Molecular magnets First-principles calculations 
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Copyright information

© The Korean Physical Society 2013

Authors and Affiliations

  • Yukie Kitaoka
    • 1
  • Kohji Nakamura
    • 1
  • Toru Akiyama
    • 1
  • Tomonori Ito
    • 1
  • M. Weinert
    • 2
  • A. J. Freeman
    • 3
  1. 1.Department of Physics EngineeringMie UniversityTsu, MieJapan
  2. 2.Department of PhysicsUniversity of Wisconsin-MilwaukeeMilwaukeeUSA
  3. 3.Department of Physics and AstronomyNorthwestern UniversityEvanstonUSA

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