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First-principles study of magnetism and electronic structureof Sb-containing half-Heusler alloys

Wen Li-Wei Wang Yu-Mei Pei Hui-Xia Ding Jun

First-principles study of magnetism and electronic structureof Sb-containing half-Heusler alloys

Wen Li-Wei, Wang Yu-Mei, Pei Hui-Xia, Ding Jun
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  • Received Date:  02 May 2010
  • Accepted Date:  15 July 2010
  • Published Online:  15 April 2011

First-principles study of magnetism and electronic structureof Sb-containing half-Heusler alloys

  • 1. (1)Department of Physis and Electronic Engineering, Zhoukou Normal University, Zhoukou 466001,China; (2)National Laboratory for condensed Matter Physics, Institute of Physic, Chinese Academy of Sciences, Beijing 100190, China

Abstract: Using the first-principles density functional theory, we calculate the crystal structures, magnetisms and electronic structures of Sb-containing half-Heusler alloys XYSb(X=Ni, Pd, Pt; Y=Mn, Cr). The calculation results show that alloy NiMnSb is half-metal and the others are metals at equilibrium lattice constant. The contribution of the spin magnetic moment of Y element to the total moment is largest for all alloys. It is found that the Fermi level of the minority spin band shifts closer to the bottom of spin-down conduction band with atomic number of X element reducing. The Fermi level moves up due to the compressive strain, away from p bands of Sb atom. Under the compresive stress, PtMnSb, PdMnSb and NiCrSb can induce metal half-metal transitions.

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