Electronic Structure of RbMnFe(CN)6: Ground State

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  • Umekawa Masafumi
    Department of Physics, Faculty of Science and Technology, Tokyo University of Science
  • Hamada Noriaki
    Department of Physics, Faculty of Science and Technology, Tokyo University of Science
  • Kodama Akio
    Science and Technology Group, Fuji Research Institute Corporation
  • Moritomo Yutaka
    Department of Applied Physics, Nagoya University PRESTO, JST

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  • Electronic Structure of RbMnFe(CN)<sub>6</sub>: Ground State

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Abstract

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 μB per chemical formula: the Mn moment is 3.17 μB, and the induced Fe moment is 0.25 μB. 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(z2) and 3d(x2−y2). The energy bandgap (0.29 eV) exists between the up-spin Mn 3d(z2) band and the down-spin Mn 3d(xy) band. The result confirms that the electron configurations are the high-spin 3d4 for Mn and the low-spin 3d6 for Fe, which has been suggested by measurements of the magnetic susceptibility and the XRD.

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