Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study

Hongzhi Luo, Zhiyong Zhu, Li Ma, Shifeng Xu, Guangheng Wu*, Heyan Liu, Jingping Qu, Yangxian Li, Xiaoxi Zhu, Chengbao Jiang, Huibin Xu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The effect of doping with Cr on the electronic structure and magnetism of Co3Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co3Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at EF in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co3Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around EF, and also to contribute to the large DOS peak at EF in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater-Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co (A,C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly.

Original languageEnglish (US)
Pages (from-to)1345-1351
Number of pages7
JournalJournal of Magnetism and Magnetic Materials
Issue number7
StatePublished - Apr 2008
Externally publishedYes

Bibliographical note

Funding Information:
This work is supported by the National Natural Science Foundation of China in Grant No. 50531010 and the Natural Science Foundation of Hebei Grant No. E2006000063.


  • Band structure
  • Half-metallicity
  • Heusler alloy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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