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

doi:10.1088/1674-1056/19/9/097102

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

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)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)

^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/Abstract

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 E_F 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 E_F 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

李冠男, 金迎九, 李在一. Effect of local atomic disorder on the half-metallicity of full-Heusler Co₂FeSi alloy: a first-principles study[J]. 中国物理B, 2010, 19(9): 97102-097102.

Li Guan-Nan(李冠男), Jin Ying-Jiu(金迎九), and Lee Jae Il(李在一). Effect of local atomic disorder on the half-metallicity of full-Heusler Co₂FeSi alloy: a first-principles study[J]. Chin. Phys. B, 2010, 19(9): 97102-097102.

参考文献 29

[1]	de Groot R A, Mueller F M, van Engen P G and Buschow K H J 1983 it Phys. Rev. Lett. 50 2024
[2]	Ishida S, Fujii S, Kashiwagi S and Asano S 1995 J. Phys. Soc. Jpn. 64 2152
[3]	Galanakis I, Dederichs P H and Papanikolaou N 2002 Phys. Rev. B 66 174429
[4]	Wurmehl S, Fecher G H, Kandpal H C, Ksenofontov V, Felser C, Lin H J and Morais J 2005 Phys. Rev. B 72 184434
[5]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
[6]	Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
[7]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. bf 77 3865
[8]	Kandpal H C, Fecher G H and Felser C 2006 Phys. Rev. B bf 73 094422
[9]	Anisimov V I, Aryasetiawan F and Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[10]	Fang Z J, Shi L J, Liu Y H and Liu Z 2009 Chin. Phys. B bf 17 4279
[11]	Wang Z J, Li S C, Wang L Y and Liu Z 2009 Chin. Phys. B bf 18 2992
[12]	Ying M J, Zhang P and Du X L 2009 Chin. Phys. B 18 2945
[13]	Yun J N and Zhang Z Y 2009 Chin. Phys. B 18 275
[14]	Galanakis I and Mavropoulos Ph 2007 J. Phys.: Condens. Matter 19 315213
[15]	Picozzi S, Continenza A and Freeman A J 2004 Phys. Rev. B bf 69 094423
[16]	Galanakis I, "Ozdovgan K, Aktac s B and c Sac siovglu E 2006 Appl. Phys. Lett. 89 042502
[17]	Gercsi Z and Hono K 2007 J. Phys.: Condens. Matter 19 326216
[18]	Wimmer E, Krakauer H, Weinert M and Freeman A J 1981 Phys. Rev. B 24 864
[19]	http://www.flapw.de
[20]	Koelling D D and Harmon B N 1977 J. Phys. C: Solid State Phys. 10 3107
[21]	Niculescu V, Budnick J I, Hines W A, Raj K, Pickart S and Skalski S 1979 Phys. Rev. B 19 452
[22]	Niculescu V, Burch T J, Raj K and Budnick J I 1977 J. Magn. Magn. Mater. 5 60
[23]	Kandpal H C, Fecher G H and Felser C 2007 J. Phys. D: Appl. Phys. 40 1507
[24]	Antonov V N, Kukusta D A, Shpak A P and Yaresko A N 2008 it Condensed Matter Physics 11 627
[25]	Teramura Y, Tanaka A and Jo T 1996 J. Phys. Soc. Jpn. bf 65 1053
[26]	Park C H, Kim I G, Lee B C and Lee J I 2004 Phys. Stat. Sol. (b) 241 1419
[27]	H"ulsen B, Scheffler M and Kratzer P 2009 Phys. Rev. B bf 79 094407
[28]	Khosravizadeh S, Hashemifar S J and Akbarzadeh H 2009 Phys. Rev. B 79 235203
[29]	Orgassa D, Fujiwara H, Schulthess T C and Butler W H 1999 Phys. Rev. B 60 13237

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

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 29

相关文章 2

Metrics

本文评价

推荐阅读 0

[1]	孙家涛, 潘理达, 胡昊, 杜世萱, 高鸿钧. Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)[J]. 中国物理B, 2010, 19(9): 97809-097809.
[2]	李宗良, 王传奎, 罗毅, 薛其坤. Influence of external voltage on electronic transport properties of molecular junctions: the nonlinear transport behaviour　[J]. 中国物理B, 2005, 14(5): 1036-1040.