First-Principles Study of Electronic Structures of Mn$X$ ($X=\text{As}$, Sb, or Bi): Fully Relativistic Full-Potential Calculations
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概要
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We study the electronic structures of Mn$X$ ($X=\text{As}$, Sb, and Bi) in a ferromagnetic phase based on the density functional theory within the local spin density approximation using a fully relativistic full-potential linear-combination-of-atomic-orbitals method. In particular, we focus on the effects of spin–orbit coupling. To this end, we compare the results of the fully relativistic calculations with those of the scalar relativistic calculations. It is found that the splitting of energy bands caused by spin–orbit coupling is on the order of 0.05, 0.15, and 0.35 eV for MnAs, MnSb, and MnBi, respectively. Furthermore, we compare the results of this study with those of other theoretical studies to examine the reliability of our results.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2007-06-15
著者
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Suzuki Shugo
Institute Of Materials Science University Of Tsukuba
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Li Ming-fang
Institute Of Materials Science University Of Tsukuba
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Ariizumi Toshihiro
Institute Of Materials Science University Of Tsukuba
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Ariizumi Toshihiro
Institute of Materials Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan
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Koyanagi Kazumi
Institute of Materials Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan
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Suzuki Shugo
Institute of Material Science, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan
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