Electronic Structure of RbMnFe (CN)_6 : Ground State (Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• The electronic ground state of RbMnFe (CN)_6 is calculated by using all-electron full-potential linearized augmented-plane-wave (FLAPW) method in the local density approximation (LDA). With using the tetragonally distorted structure determined by the x-ray diffraction (XRD) measurement, we obtain the ferromagnetic ground state with the magnetization of 4 μ_B per chemical formula : the Mn moment is 3.17μ_B, and the induced Fe moment is 0.25μ_B. The tetragonal symmetry at the Mn site is crucial to obtain the insulating state ; the Jahn-Teller splitting is as large as 0.7 eV between the up-spin Mn 3d (z^2) and 3d (x^2 - y^2). The energy bandgap (0.29 eV) exists between the up-spin Mn 3d (z^2) band and the down-spin Mn 3d (xy) band. The result confirms that the electron configurations are the high-spin 3d^4 for Mn and the low-spin 3d^6 for Fe, which has been suggested by measurements of the magnetic susceptibility and the XRD.

• 社団法人日本物理学会の論文
• 2004-02-15

著者

• MORITOMO Yutaka

  Department of Physics, University of Tsukuba

• Moritomo Yutaka

  Department Of Applied Physics Nagoya University

• Hamada N

  Department Of Physics Faculty Of Science And Technology Tokyo University Of Science

• Hamada Noriaki

  Department Of Physics Faculty Of Science And Technology Science University Of Tokyo

• Hamada Noriaki

  Department Of Condensed Matter Physics The Institute Of Scientific And Industrial Research Osaka Uni

• Kodama A

  Science And Technology Group Fuji Research Institute Corporation

• UMEKAWA Masafumi

  Department of Physics, Faculty of Science and Technology, Tokyo University of Science

• KODAMA Akio

  Science and Technology Group, Fuji Research Institute Corporation

• Umekawa Masafumi

  Department Of Physics Faculty Of Science And Technology Tokyo University Of Science

• Moritomo Yutaka

  Department Of Applied Physics Nagoya University : Presto Jst

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