Effect of Cr on the electronic structure of Co
                        3
                        Al 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 Co ₃ Al 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

12 Scopus citations

Abstract

The effect of doping with Cr on the electronic structure and magnetism of Co ₃ Al 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 Co ₃ Al. 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 Co ₃ Al 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 1 2008

Keywords

Band structure
Half-metallicity
Heusler alloy

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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Luo, Hongzhi ; Zhu, Zhiyong ; Ma, Li ; Xu, Shifeng ; Wu, Guangheng ; Liu, Heyan ; Qu, Jingping ; Li, Yangxian ; Zhu, Xiaoxi ; Jiang, Chengbao ; Xu, Huibin. / Effect of Cr on the electronic structure of Co ₃ Al intermetallic compound : A first-principles study. In: Journal of Magnetism and Magnetic Materials. 2008 ; Vol. 320, No. 7. pp. 1345-1351.

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title = "Effect of Cr on the electronic structure of Co 3 Al intermetallic compound: A first-principles study",

abstract = " The effect of doping with Cr on the electronic structure and magnetism of Co 3 Al 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 Co 3 Al. 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 Co 3 Al 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.",

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",

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

language = "English (US)",

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Effect of Cr on the electronic structure of Co ₃ Al intermetallic compound : A first-principles study. / Luo, Hongzhi; Zhu, Zhiyong; Ma, Li; Xu, Shifeng; Wu, Guangheng; Liu, Heyan; Qu, Jingping; Li, Yangxian; Zhu, Xiaoxi; Jiang, Chengbao; Xu, Huibin.

In: Journal of Magnetism and Magnetic Materials, Vol. 320, No. 7, 01.04.2008, p. 1345-1351.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Effect of Cr on the electronic structure of Co 3 Al 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

PY - 2008/4/1

Y1 - 2008/4/1

N2 - The effect of doping with Cr on the electronic structure and magnetism of Co 3 Al 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 Co 3 Al. 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 Co 3 Al 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.

AB - The effect of doping with Cr on the electronic structure and magnetism of Co 3 Al 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 Co 3 Al. 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 Co 3 Al 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.

KW - Band structure

KW - Half-metallicity

KW - Heusler alloy

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DO - 10.1016/j.jmmm.2007.11.006

M3 - Article

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VL - 320

SP - 1345

EP - 1351

JO - Journal of Magnetism and Magnetic Materials

JF - Journal of Magnetism and Magnetic Materials

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