Structural, half-metallic and elastic properties of the half-Heusler compounds NiMnM (M聽=聽Sb, As and Si) and IrMnAs from first-principles calculations
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- 作者：Yufeng Wu ; Bo Wu ; drwubo@hotmail.com" class="auth_mail ; Zhenyi Wei ; Zeyou Zhou ; Chunfeng Zhao ; Yuanpeng Xiong ; Shushi Tou ; Shangjin Yang ; Baiyang Zhou ; Yanqun Shao
- 关键词：A. Magnetic intermetallics ; B. Magnetic properties ; B. elastic properties ; D. Site occupancy ; E. Ab-initio calculations
- 刊名：Intermetallics
- 出版年：October 2014
- 年：2014
- 卷：53
- 期：Complete
- 页码：26-33
- 全文大小：1001 K
文摘
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We studied half-metallic and elastic properties of NiMnM(M = Sb, As, Si) and IrMnAs.
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The most stable atomic arrangements of these half-Heusler compounds were reported.
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IrMnAs with half-metallic ferromagnetism was reported for the first time.
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The predicted Debye temperature for NiMnSb agreed well with the experimental value.
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Debye temperatures for NiMnM(M = As, Si) and IrMnAs were reported for the first time.