Sb系half-Heusler合金磁性及电子结构的第一性原理研究

文黎巍; 王玉梅; 裴慧霞; 丁俊

doi:10.7498/aps.60.047110

摘要

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.

关键词:

Abstract

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:

作者及机构信息

(1)中国科学院物理研究所,国家凝聚态物理实验室,北京 100190; (2)周口师范学院物理与电子工程系,周口 466001

基金项目: 河南省周口师范学院青年科研基金(批准号:zknuqn201047B)资助的课题.

Authors and contacts

(1)Department of Physis and Electronic Engineering, Zhoukou Normal University, Zhoukou 466001,China; (2)National Laboratory for condensed Matter Physics, Institute of Physic, Chinese Academy of Sciences, Beijing 100190, China

参考文献

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[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 物理学报 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

施引文献

[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 物理学报 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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