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采用基于密度泛函理论的第一性原理方法,计算了Sb系half-Heusler合金XYSb(X=Ni,Pd,Pt;Y=Mn,Cr)的晶体结构、磁性及电子结构.计算结果表明,在平衡晶格常数下,合金NiMnSb为半金属,其他为金属.合金的总磁矩主要由Y元素自旋磁距贡献,随着元素X原子序数减小,费米能级移向自旋向下能带导带底;压缩使费米能级上移,远离Sb原子p能带,PtMnSb,PdMnSb与NiCrSb在压应力下可实现金属—磁性半金属转变.
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关键词:
- 第一性原理 /
- 磁性 /
- 电子结构 /
- 金属—磁性半金属转变
Using the first-principles density functional theory, we calculate the crystal structures, magnetisms and electronic structures of Sb-containing half-Heusler alloys XYSb(X=Ni, Pd, Pt; Y=Mn, Cr). The calculation results show that alloy NiMnSb is half-metal and the others are metals at equilibrium lattice constant. The contribution of the spin magnetic moment of Y element to the total moment is largest for all alloys. It is found that the Fermi level of the minority spin band shifts closer to the bottom of spin-down conduction band with atomic number of X element reducing. The Fermi level moves up due to the compressive strain, away from p bands of Sb atom. Under the compresive stress, PtMnSb, PdMnSb and NiCrSb can induce metal half-metal transitions.-
Keywords:
- first-principles /
- magnetism /
- electronic structure /
- metal half-metal transition
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[18] Galanakis I, Ostanin S, Alouani M, Dreysse H, Wills J M 2000 Phys. Rev. B 61 4093
[19] Zhang M, Dai X F, Hu H N, Liu G D, Cui Y T, Liu Z H, Chen J L, Wang J L, Wu G H 2003 J. Phys.: Condens. Matter 15 7891
[20] Youn S J, Min B I 1995 Phys. Rev. B 51 10436
[21] Kimura A, Suga S, Shishidou T, Imada S, Muro T, Park S Y, Miyahara T, Kaneko T, Kanomata T 1997 Phys. Rev. B 56 6021
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[1] Godlevsky V V, Rabe K M 2001 Phys. Rev. B 63 134407
[2] Debernardi A, Peressi M, Baldereshi A 2003 Mater. Sci. Eng. C 23 743
[3] Galanakis I, Dederichs P H, Papanikolaou N 2002 Phys. Rev. B 66 174429
[4] Hermanowicz M, Jezierski A, Kaczkowski J, Kaczorowski D 2009 Acta. Phys. Polonica. A 115 226
[5] Kulkova S E, Eremeev S V, Kulkov S S 2004 Solid State Commun. 130 793
[6] Chen D, Chen J D, Ma J Z, Shi D H, Xu G L, Yu B H 2009 Chin. Phys. B 18 744
[7] Eickhoff Ch, Kolev H, Donath M, Rangelov G, Chi L F 2007 Phys. Rev. B 76 205440
[8] Galanakis I, Dederichs P H, Papanikolaou N 2002 Phys. Rev. B 66 134428
[9] Luo L J, Zhong C G, Jiang X F, Fang J H, Jiang Q 2010 Acta Phys. Sin. 59 521 (in Chinese) [罗礼进、仲崇贵、江学范、方靖淮、蒋 青 2010 59 521]
[10] Galanakis I 2002 J.Phys: Condens. Matter. 14 6329
[11] Kudrnovsky J, Drchal V, Turek I, Weinberger P 2008 Phys. Rev. B 78 054441
[12] Xie W J, Tang X F, Zhang Q J 2007 Chin. Phys. 16 3549
[13] Van A D, Kazunori S 2010 J. Supercond. Nov. Magn. 23 79
[14] Klaer P, Kallmayer M, Blum C G F, Graf T, Barth J, Balke B, Fecher G H, Felser C, Elmers H J 2009 Phys. Rev. B 80 144405
[15] Miyao M, Hamaya K 2010 Thin Solid Films. 518 S273
[16] Wurmeht S 2005 Phys. Rev. B 72 184434
[17] Antonov V N, Oppeneer P M, Yaresko A N, Perlov A Ya, Kraft T 1997 Phys. Rev. B 56 13012
[18] Galanakis I, Ostanin S, Alouani M, Dreysse H, Wills J M 2000 Phys. Rev. B 61 4093
[19] Zhang M, Dai X F, Hu H N, Liu G D, Cui Y T, Liu Z H, Chen J L, Wang J L, Wu G H 2003 J. Phys.: Condens. Matter 15 7891
[20] Youn S J, Min B I 1995 Phys. Rev. B 51 10436
[21] Kimura A, Suga S, Shishidou T, Imada S, Muro T, Park S Y, Miyahara T, Kaneko T, Kanomata T 1997 Phys. Rev. B 56 6021
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