Roles of Excess Atoms in Electronic and Magnetic Properties of Fe<sub>2+<i>x</i></sub>V<sub>1-<i>x</i></sub>Z (Z = Al, Ga)

  • Fujii Shinpei
    Department of Physics, Faculty of Science, Kagoshima University
  • Ienaga Youichi
    Department of Physics, Faculty of Science, Kagoshima University
  • Ishida Shoji
    Department of Physics, Faculty of Science, Kagoshima University
  • Asano Setsuro
    Institute of Physics, College of Arts and Sciences, University of Tokyo

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  • Roles of Excess Atoms in Electronic and Magnetic Properties of Fe2+xV1-xZ (Z=Al, Ga).

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To expand our knowledge of Fe2+xV1−xZ (Z = Al, Ga), band calculations (LMTO-ASA) have been performed for several x values (x=0,±0.125,±0.25) with a supercell method. Obtained density of states and magnetic moments indicate that excess atoms, which are introduced instead of the original Fe or V atom in Fe2VZ, bring a drastic change in electronic and magnetic properties of Fe2VZ. The existence of those atoms causes the collapse of the gap (or pseudogap) and the change from nonmagnetic to magnetic states. In the magnetic state, those atoms carry 2.5–2.6μB for x>0 and 0.7–1.1μB for x<0.

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