中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97102-097102.doi: 10.1088/1674-1056/19/9/097102

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Effect of local atomic disorder on the half-metallicity of full-Heusler Co2FeSi alloy: a first-principles study

金迎九1, 李冠男2, 李在一3   

  1. (1)Department of Physics, College of Science, Yanbian University, Yanji 133002, China; (2)Department of Physics, College of Science, Yanbian University, Yanji 133002, China; Huaiyin Institute of Technology, Huai'an 223003, China; (3)Department of Physics, Inha University, Incheon 402-751, Republic of Korea
  • 收稿日期:2009-12-18 修回日期:2010-03-23 出版日期:2010-09-15 发布日期:2010-09-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10664005).

Effect of local atomic disorder on the half-metallicity of full-Heusler Co2FeSi alloy: a first-principles study

Li Guan-Nan(李冠男)a)b), Jin Ying-Jiu(金迎九)a), and Lee Jae Il(李在一)c)   

  1. a Department of Physics, College of Science, Yanbian University, Yanji 133002, China; b Huaiyin Institute of Technology, Huai'an 223003, China; c Department of Physics, Inha University, Incheon 402-751, Republic of Korea
  • Received:2009-12-18 Revised:2010-03-23 Online:2010-09-15 Published:2010-09-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10664005).

摘要: This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co2FeSi alloy by using the full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) and GGA+U schemes. It considers three types of atomic disorders in Co2FeSi alloy: the Co--Fe, Co--Si, and Fe--Si disorders. Total energy calculations show that of the three types of disorders, the Fe--Si disorder is more likely to occur. It finds that for the Co--Si disorder, additional states appear in the minority band-gap at the EF and the half-metallcity is substantially destroyed, regardless of the disorder level. On the other hand, the Co--Fe and Fe--Si disorders have little effect on the half-metallicity at a low disorder level. When increasing the disorder levels, the half-metallcity is destroyed at about 9 % of the Co--Fe disorder level, while that stays at 25 % of the Fe--Si disorder level.

Abstract: This paper investigates the effect of atomic disorder on the electronic structure, magnetism, and half-metallicity of full-Heusler Co2FeSi alloy by using the full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) and GGA+U schemes. It considers three types of atomic disorders in Co2FeSi alloy: the Co–Fe, Co–Si, and Fe–Si disorders. Total energy calculations show that of the three types of disorders, the Fe–Si disorder is more likely to occur. It finds that for the Co–Si disorder, additional states appear in the minority band-gap at the EF and the half-metallcity is substantially destroyed, regardless of the disorder level. On the other hand, the Co–Fe and Fe–Si disorders have little effect on the half-metallicity at a low disorder level. When increasing the disorder levels, the half-metallcity is destroyed at about 9% of the Co–Fe disorder level, while that stays at 25% of the Fe–Si disorder level.

Key words: half-metallicity, full-Heusler alloy, electronic structure, full-potential linearized augmented plane wave method

中图分类号: 

  • 7115A