Ab-initio investigation of electronic properties and magnetism of half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In)

Hongzhi Luo*, Zhiyong Zhu, Guodong Liu, Shifeng Xu, Guangheng Wu, Heyan Liu, Jingping Qu, Yangxian Li

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

The electronic structures and magnetism of the half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In) have been investigated to search for new candidate half-metallic materials. Here, we predict that NiCrAl, and NiCrGa and NiCrIn are possible half-metals with an energy gap in the minority spin and a completely spin polarization at the Fermi level. The energy gap can be attributed to the covalent hybridization between the d states of the Ni and Cr atoms, which leads to the formation of bonding and antibonding peaks with a gap in between them. Their total magnetic moments are 1μB per unit cell; agree with the Slater-Pauling rule. The partial moment of Cr is largest in NiCrZ alloys and moments of Ni and Al are in antiferromagnetic alignment with Cr. Meanwhile, it is also found that FeCrAl is a normal ferromagnetic metal with a magnetic moment of 0.25μB per unit cell and CoCrAl is a semi-metal and non-magnetic.

Original languageEnglish (US)
Pages (from-to)200-206
Number of pages7
JournalPhysica B: Condensed Matter
Volume403
Issue number1
DOIs
StatePublished - Jan 1 2008
Externally publishedYes

Bibliographical note

Funding Information:
This work is supported by National Natural Science Foundation of China (Grant no. 50531010) and Natural Science Foundation of Hebei (Grant no. E2006000063).

Keywords

  • Band structure
  • Half-Heusler alloy
  • Half-metallicity

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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