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

doi:10.1016/j.jmmm.2007.11.006

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 journal › Article › peer-review

13 Scopus citations

Abstract

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 E_F 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 E_F, and also to contribute to the large DOS peak at E_F 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 language	English (US)
Pages (from-to)	1345-1351
Number of pages	7
Journal	Journal of Magnetism and Magnetic Materials
Volume	320
Issue number	7
DOIs	https://doi.org/10.1016/j.jmmm.2007.11.006
State	Published - Apr 2008
Externally published	Yes

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.

Keywords

Band structure
Half-metallicity
Heusler alloy

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Access to Document

10.1016/j.jmmm.2007.11.006

Cite this

@article{0beb4e32b45b4379a387769e84510c3b,

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

abstract = "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.",

keywords = "Band structure, Half-metallicity, Heusler alloy",

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

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.",

year = "2008",

month = apr,

doi = "10.1016/j.jmmm.2007.11.006",

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journal = "Journal of Magnetism and Magnetic Materials",

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TY - JOUR

T1 - Effect of Cr on the electronic structure of Co3Al intermetallic compound

T2 - A first-principles study

AU - Luo, Hongzhi

AU - Zhu, Zhiyong

AU - Ma, Li

AU - Xu, Shifeng

AU - Wu, Guangheng

AU - Liu, Heyan

AU - Qu, Jingping

AU - Li, Yangxian

AU - Zhu, Xiaoxi

AU - Jiang, Chengbao

AU - Xu, Huibin

N1 - 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.

PY - 2008/4

Y1 - 2008/4

N2 - 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.

AB - 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.

KW - Band structure

KW - Half-metallicity

KW - Heusler alloy

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