Electronic and Magnetic Structures of Cobalt Substituted Mn<sub>2</sub>Sb

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  • Goto Junya
    Graduate School of Science and Engineering, Kagoshima University
  • Kakimoto Takatoshi
    Graduate School of Science and Engineering, Kagoshima University
  • Fujii Shinpei
    Graduate School of Science and Engineering, Kagoshima University
  • Koyama Keiichi
    Graduate School of Science and Engineering, Kagoshima University

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Other Title
  • Co 置換した Mn<sub>2</sub>Sb の電子構造と磁性
  • Co置換したMn₂Sbの電子構造と磁性
  • Co チカン シタ Mn ₂ Sb ノ デンシ コウゾウ ト ジセイ
  • Electronic and Magnetic Structures of Cobalt Substituted Mn2Sb

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Abstract

  First-principles band-structure calculations have been carried out for CoMnSb and MnCoSb, where the Co atom is substituted for Mn(I) and Mn(II) in Mn2Sb, respectively. Among several magnetic structures, a ferromagnetic (F) state and a kind of antiferromagnetic (AF) state only converge. For both magnetic states, the Co atom energetically prefers the Mn(I) site to the Mn(II) site, and the magnetic moments of Co on Mn(I) have a parallel coupling with those of Mn(II). The lattice constant c (a) shrinks (expands) from F to AF states. These are in good agreement with experimental trends. Furthermore, our result shows that the optimization of the ratio c/a (lattice distortion) is crucial to determine a preferable magnetic order and that the optimization of the atomic positions of Mn(II) and Sb is also crucial.<br>

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