Electronic and Magnetic Properties of Mn<sub>2</sub>Sb<sub>1−</sub><i><sub>x</sub></i>As<i><sub>x</sub></i> (<I>x</I> = 0,0.5,1)

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  • Kakimoto Takatoshi
    Graduate School of Science and Engineering, Kagoshima University
  • Goto Junya
    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
  • Ishida Shoji
    Graduate School of Science and Engineering, Kagoshima University

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Other Title
  • Electronic and Magnetic Properties of Mn₂Sb₁₋xAs[x] (x = 0, 0.5, 1)
  • Electronic and Magnetic Properties of Mn<sub>2</sub>Sb<sub>1&minus;</sub><i><sub>x</sub></i>As<i><sub>x</sub></i> (<I>x</I> = 0,0.5,1)

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The electronic and magnetic properties of Mn2Sb1−xAsx (where x = 0,0.5,1) are investigated from first-principles total-energy calculations. The predicted magnetic ground states (ferrimagnetism for x = 0 and antiferromagnetism for x = 1) are in agreement with experimental observations; however, this is not the case for x = 0.5. Here, it is found that the artificial change of the surrounding atoms of Mn stabilizes the antiferromagnetism. A similar change stabilizes ferrimagnetism (antiferromagnetism) for x = 1 (x = 0). These results indicate that the environment around the Mn atoms plays a very important role in the stabilization of antiferromagnetism in the Mn2Sb1−xAsx system. In addition, an analysis of the sign of an effective exchange interaction as a function of the distance between the Mn atoms is performed.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 55 (12), 1878-1884, 2014

    The Japan Institute of Metals and Materials

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