Magnetism and multiplets in Fe-phthalocyanine molecules

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

doi:10.3938/jkps.63.695

Magnetism and multiplets in Fe-phthalocyanine molecules

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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 language	English (US)
Pages (from-to)	695-698
Number of pages	4
Journal	Journal of the Korean Physical Society
Volume	63
Issue number	3
DOIs	https://doi.org/10.3938/jkps.63.695
State	Published - Aug 2013

Keywords

First-principles calculations
Magnetic anisotropy
Molecular magnets

ASJC Scopus subject areas

General Physics and Astronomy

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10.3938/jkps.63.695

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title = "Magnetism and multiplets in Fe-phthalocyanine molecules",

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 = "First-principles calculations, Magnetic anisotropy, Molecular magnets",

author = "Yukie Kitaoka and Kohji Nakamura and Toru Akiyama and Tomonori Ito and M. Weinert and Freeman, {A. J.}",

note = "Funding Information: Work at Mie University was supported by the Grant-in-Aid for Scientific Research (No. 24540344) and by the Young Researcher Overseas Visits Program for Vitalizing Brain Circulation (R2214) from the Japan Society for the Promotion of Science. Computations were partially performed at ISSP, University of Tokyo. Work at Northwestern University was supported by the U.S. Department of Energy (DE-FG02-88ER45372) and that at the University of Wisconsin-Milwaukee by the National Science Foundation (DMR-0706359 and DMR-1105839).",

year = "2013",

month = aug,

doi = "10.3938/jkps.63.695",

language = "English (US)",

volume = "63",

pages = "695--698",

journal = "Journal of the Korean Physical Society",

issn = "0374-4884",

publisher = "Korean Physical Society",

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TY - JOUR

T1 - Magnetism and multiplets in Fe-phthalocyanine molecules

AU - Kitaoka, Yukie

AU - Nakamura, Kohji

AU - Akiyama, Toru

AU - Ito, Tomonori

AU - Weinert, M.

AU - Freeman, A. J.

N1 - Funding Information: Work at Mie University was supported by the Grant-in-Aid for Scientific Research (No. 24540344) and by the Young Researcher Overseas Visits Program for Vitalizing Brain Circulation (R2214) from the Japan Society for the Promotion of Science. Computations were partially performed at ISSP, University of Tokyo. Work at Northwestern University was supported by the U.S. Department of Energy (DE-FG02-88ER45372) and that at the University of Wisconsin-Milwaukee by the National Science Foundation (DMR-0706359 and DMR-1105839).

PY - 2013/8

Y1 - 2013/8

N2 - 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.

AB - 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.

KW - First-principles calculations

KW - Magnetic anisotropy

KW - Molecular magnets

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JO - Journal of the Korean Physical Society

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Magnetism and multiplets in Fe-phthalocyanine molecules

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