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First-principles study on the electronic structures, magnetism, and half-metallicity of full-Heusler X2YGa (X=Co, Fe, Ni; Y=V,Cr, Mn) alloys

Liu Xin-Hao Lin Jing-Bo Liu Yan-Hui Jin Ying-Jiu

First-principles study on the electronic structures, magnetism, and half-metallicity of full-Heusler X2YGa (X=Co, Fe, Ni; Y=V,Cr, Mn) alloys

Liu Xin-Hao, Lin Jing-Bo, Liu Yan-Hui, Jin Ying-Jiu
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  • Using the full-potential linearized augmented plane wave method within the generalized gradient approximation, we investigatete the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. It is found that the spin-orbit coupling has little effect on the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. Without spin-orbit coupling the Co2VGa,Co2CrGa,and Fe2CrGa alloys are half-metallic or nearly half-metallic ferromagnets. With including the spin-orbit coupling, the spin-polarizations are lowered by about 1%, thus they still remain high spin-polarizations. The Fe2MnGa, Co2MnGa, Ni2CrGa, and Ni2MnGa alloys are conventional ferromagnets, whereas the Fe2VGa and Ni2VGa alloys are paramagnets.
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    Ma L, Zhu Z Y, Li M, Yu S D, Cui Q L, Zhou Q, Chen J L, Wu G H 2009 Acta Phys. Sin. 58 3479 (in Chinese)[马 丽、 朱永志、 李 敏、 于世丹、 崔启良、 周 强、 陈京兰、 吴光恒 2009 物理学报 58 3479]

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    Umetsu R Y, Kobayashi K, Kainuma R, Fujita A, Fukamichi K, Ishida K, Sakuma A 2004 Appl. Phys. Lett. 85 2011

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    Mavropoulos Ph, Sato K, Zeller R, Dederichs P H, Popescu V, Ebert H 2004 Phys. Rev. B 69 054424

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    Zayak A T, Entel P, Rabe K M, Adeagbo W A, Acet M 2005 Phys. Rev. B 72 054113

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    Gillsen M 2009 Ph. D. Thesis (Achen:Rwth Aachen University) (in German)

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    Wimmer E, Krakauer H, Weinert M and Freeman A J 1981 Phys. Rev. B 24 864 Weinert M, Wimmer E, Freeman A J 1983 Phys. Rev. B 26 4571

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    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865; 1997 ibid. 78 1396(E)

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    Li C, Freeman A J, Jansen H J F, Fu C L 1990 Phys. Rev. B 42 5433

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    Galanakis I, Dederichs P H, Papanikolaou N 2002 Phys. Rev. B 66 134428 Galanakis I, Mavropoulos P, Dederichs P H 2006 J. Phys. D: Appl. Phys. 39 765

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    Kandpal H C, Fecher G H, Felser C 2007 J. Phys. D: Appl. Phys. 40 1507

    [51]

    Varaprasad B S D Ch S, Rajanikanth A, Takahashi Y K, Hono K 2010 Appl. Phys. Express 3 023002

    [52]
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    Bansil A, Kaprzyk S, Mijnarends P E, Toboa J 1999 Phys. Rev. B 60 13396

    [54]
    [55]
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    Li Y, Yu J J 2008 Phys. Rev. B 78 165203

    [57]
    [58]

    Buschow K H J, van Engen P G, Jongebreur R 1983 J. Magn. Magn. Mater. 38 1

    [59]
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    Sargolzaei M, Richter M, Koepernik K, Opahle I, Eschrig H, Chaplygin I 2006 Phys. Rev. B 74 224410

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    Galanakis I 2005 Phys. Rev. B 71 012413

  • [1]

    Ohno Y, Young D K, Beschoten B, Matsukura F, Ohno H, Awschalom D D 1999 Nature 402 790

    [2]

    Fiederling R, Keim M, Reuscher G, Ossau W, Schmidt G, Waag A, Molenkamp L W 1999 Nature 402 787

    [3]
    [4]

    Soulen Jr R J, Byers J M, Osofsky M S, Nadgorny B, Ambrose T, Cheng S F, Broussard P R, Tanaka C T, Nowak J, Moodera J S, Barry A, Coey J M D 1998 Science 282 85

    [5]
    [6]
    [7]

    de Groot R A, Mueller F M, van Engen P G, Buschow K H J 1983 Phys. Rev. Lett. 50 2024

    [8]
    [9]

    Xie W H, Xu Y Q, Liu B G, Pettifor D G 2003 Phys. Rev. Lett. 91 037204

    [10]

    Katsnelson M I, Irkhin V Yu, Chioncel L, Lichtenstein A I, de Groot R A 2008 Rev. Mod. Phys. B 80 315

    [11]
    [12]
    [13]

    Park J H, Vescovo E, Kim H J, Kwon C, Ramesh R, Venkatesan T 1998 Nature 392 794

    [14]

    Ji Y, Strijkers G J, Yang F Y, Chien C L, Byers J M, Anguelouch A, Xiao G, Gupta A 2001 Phys. Rev. Lett. 86 5585

    [15]
    [16]

    Akinaga H, Manago T, Shirai M 2000 Jpn. J. Appl. Phys. 39 L1118

    [17]
    [18]
    [19]

    Galanakis I, Dederichs P H and Papanikolaou N 2002 Phys. Rev. B 66 174429

    [20]
    [21]

    Wurmehl S, Fecher G H, Kandpal H C, Ksenofontov V, Felser C, Lin H J, Morais J 2005 Phys. Rev. B 72 184434

    [22]
    [23]

    Kandpal H C, Fecher G H, Felser C 2006 Phys. Rev. B 73 094422

    [24]

    Li G N, Jin Y J 2009 Chin. Phys. Lett. 26 107101

    [25]
    [26]
    [27]

    Li G N, Jin Y J, Lee J I 2010 Chin. Phys. B 19 097102

    [28]

    Ma L, Zhu Z Y, Li M, Yu S D, Cui Q L, Zhou Q, Chen J L, Wu G H 2009 Acta Phys. Sin. 58 3479 (in Chinese)[马 丽、 朱永志、 李 敏、 于世丹、 崔启良、 周 强、 陈京兰、 吴光恒 2009 物理学报 58 3479]

    [29]
    [30]
    [31]

    Luo L J, Zhong C G, Quan H R, Tan Z Z, Jiang Q, Jiang X F 2010 Acta Phys. Sin. 59 8037 (in Chinese) [罗礼进、 仲崇贵、 全宏瑞、 谭志中、 蒋 青、 江学范 2010 物理学报 59 8037]

    [32]

    Umetsu R Y, Kobayashi K, Kainuma R, Fujita A, Fukamichi K, Ishida K, Sakuma A 2004 Appl. Phys. Lett. 85 2011

    [33]
    [34]

    Mavropoulos Ph, Sato K, Zeller R, Dederichs P H, Popescu V, Ebert H 2004 Phys. Rev. B 69 054424

    [35]
    [36]

    Zayak A T, Entel P, Rabe K M, Adeagbo W A, Acet M 2005 Phys. Rev. B 72 054113

    [37]
    [38]

    Gillsen M 2009 Ph. D. Thesis (Achen:Rwth Aachen University) (in German)

    [39]
    [40]
    [41]

    Wimmer E, Krakauer H, Weinert M and Freeman A J 1981 Phys. Rev. B 24 864 Weinert M, Wimmer E, Freeman A J 1983 Phys. Rev. B 26 4571

    [42]
    [43]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865; 1997 ibid. 78 1396(E)

    [44]
    [45]
    [46]

    Li C, Freeman A J, Jansen H J F, Fu C L 1990 Phys. Rev. B 42 5433

    [47]

    Galanakis I, Dederichs P H, Papanikolaou N 2002 Phys. Rev. B 66 134428 Galanakis I, Mavropoulos P, Dederichs P H 2006 J. Phys. D: Appl. Phys. 39 765

    [48]
    [49]
    [50]

    Kandpal H C, Fecher G H, Felser C 2007 J. Phys. D: Appl. Phys. 40 1507

    [51]

    Varaprasad B S D Ch S, Rajanikanth A, Takahashi Y K, Hono K 2010 Appl. Phys. Express 3 023002

    [52]
    [53]

    Bansil A, Kaprzyk S, Mijnarends P E, Toboa J 1999 Phys. Rev. B 60 13396

    [54]
    [55]
    [56]

    Li Y, Yu J J 2008 Phys. Rev. B 78 165203

    [57]
    [58]

    Buschow K H J, van Engen P G, Jongebreur R 1983 J. Magn. Magn. Mater. 38 1

    [59]
    [60]

    Sargolzaei M, Richter M, Koepernik K, Opahle I, Eschrig H, Chaplygin I 2006 Phys. Rev. B 74 224410

    [61]
    [62]

    Galanakis I 2005 Phys. Rev. B 71 012413

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  • Received Date:  06 January 2011
  • Accepted Date:  28 January 2011
  • Published Online:  05 May 2011

First-principles study on the electronic structures, magnetism, and half-metallicity of full-Heusler X2YGa (X=Co, Fe, Ni; Y=V,Cr, Mn) alloys

  • 1. Department of physics, College of Science, Yanbian University, Yanji 133002, China

Abstract: Using the full-potential linearized augmented plane wave method within the generalized gradient approximation, we investigatete the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. It is found that the spin-orbit coupling has little effect on the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. Without spin-orbit coupling the Co2VGa,Co2CrGa,and Fe2CrGa alloys are half-metallic or nearly half-metallic ferromagnets. With including the spin-orbit coupling, the spin-polarizations are lowered by about 1%, thus they still remain high spin-polarizations. The Fe2MnGa, Co2MnGa, Ni2CrGa, and Ni2MnGa alloys are conventional ferromagnets, whereas the Fe2VGa and Ni2VGa alloys are paramagnets.

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