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利用基于密度泛函理论的全势线性缀加平面波方法,结合广义梯度近似,对full-Heusler X2YGa(X=Co,Fe,Ni;Y=V,Cr,Mn)合金的电子结构、磁性及半金属特性进行了研究,并讨论了自旋-轨道耦合作用对它们的影响.计算结果表明,自旋-轨道耦合作用对full-Heusler X2YGa(X=Co,Fe,Ni;Y=V,Cr,Mn)合金的电子结构,磁性与半金属特性的影响很小. 当未考虑自旋-轨道耦合作用时,Co2VGa,Co2CrGa,和Fe2CrGa合金为半金属或准半金属铁磁体,加入自旋-轨道耦合作用后体系的自旋极化率将降低1%左右, 它们依然保持很高的自旋极化率.Fe2MnGa,Co2MnGa,Ni2CrGa和Ni2MnGa合金为一般铁磁体,Fe2VGa和Ni2VGa合金为顺磁体.
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关键词:
- 半金属特性 /
- 自旋-轨道耦合 /
- Heusler合金 /
- 全势线性缀加平面波方法(FLAPW)
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.-
Keywords:
- half-metallicity /
- spin-orbit coupling /
- Heusler alloys /
- full-potential linearized augmented plane wave method (FLAPW)
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-
[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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