Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

被引：51
作者：
Wang, X. T. [1 ]
Cui, Y. T. [1 ]
Liu, X. F. [2 ]
Liu, G. D. [1 ]
机构：
[1] Chongqing Normal Univ, Sch Phys & Elect Engn, Chongqing 400044, Peoples R China
[2] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2015年 / 394卷
关键词：
Half-metallicity; Electronic structure; Heusler alloys; GENERALIZED GRADIENT APPROXIMATION; HALF-METALLIC FERRIMAGNETISM; TERNARY INTERMETALLIC PHASES; CRYSTAL-STRUCTURE; BAND-GAP; COMPOUND; FERROMAGNETS;
D O I：
10.1016/j.jmmm.2015.06.035
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic and magnetic properties of Zr(2)CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, and Sb) alloys with a Li2AgSb-type structure were investigated systematically using the first-principle calculations. Zr(2)CoZ (Z=Al, Ga, In, Si, Ge, Sn, and Pb) alloys are predicted to be half-metallic ferromagnets at their equilibrium lattice constants. The Zr2Co-based alloys have M-t (the total magnetic moment per unit cell) and Z(t) (the valence concentration) values following Slater-Pauling rule of M-t=Z(t)-18. The effects of lattice constants on the electronic and the magnetic properties are discussed in detail. Moreover, all the alloys investigated in this paper have a negative formation energy, which implies that they are thermodynamically stable. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：50 / 59
页数：10
相关论文
共 31 条
  • [11] Electronic structure and magnetism of Ti2FeSi: A first-principles study
    Fang, Qing-Long
    Zhang, Jian-Min
    Xu, Ke-Wei
    Ji, Vincent
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2013, 345 : 171 - 175
  • [12] Spintronics: A challenge for materials science and solid-state chemistry
    Felser, Claudia
    Fecher, Gerhard H.
    Balke, Benjamin
    [J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (05) : 668 - 699
  • [13] Doping effect on electronic structures and band gap of inverse Heusler compound: Ti2CrSn
    Jia, H. Y.
    Dai, X. F.
    Wang, L. Y.
    Liu, R.
    Wang, X. T.
    Li, P. P.
    Cui, Y. T.
    Li, G. D.
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2014, 367 : 33 - 39
  • [14] Half-metallic ferromagnets: From band structure to many-body effects
    Katsnelson, M. I.
    Irkhin, V. Yu.
    Chioncel, L.
    Lichtenstein, A. I.
    de Groot, R. A.
    [J]. REVIEWS OF MODERN PHYSICS, 2008, 80 (02) : 315 - 378
  • [15] A first-principle study of half-metallic ferrimagnetism in the Ti2CoGa Heusler compound
    Kervan, Nazmiye
    Kervan, Selcuk
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2012, 324 (04) : 645 - 648
  • [16] Mn2CoZ (Z=Al,Ga,In,Si,Ge,Sn,Sb) compounds:: Structural, electronic, and magnetic properties
    Liu, G. D.
    Dai, X. F.
    Liu, H. Y.
    Chen, J. L.
    Li, Y. X.
    Xiao, Gang
    Wu, G. H.
    [J]. PHYSICAL REVIEW B, 2008, 77 (01):
  • [17] Physical and electronic structure and magnetism of Mn2NiGa:: Experiment and density-functional theory calculations
    Liu, G. D.
    Dai, X. F.
    Yu, S. Y.
    Zhu, Z. Y.
    Chen, J. L.
    Wu, G. H.
    Zhu, H.
    Xiao, John Q.
    [J]. PHYSICAL REVIEW B, 2006, 74 (05):
  • [18] A review of the electronic and magnetic properties of tetrahedrally bonded half-metallic ferromagnets
    Mavropoulos, Ph
    Galanakis, I.
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (31)
  • [19] Realization of Spin Gapless Semiconductors: The Heusler Compound Mn2CoAl
    Ouardi, Siham
    Fecher, Gerhard H.
    Felser, Claudia
    Kuebler, Juergen
    [J]. PHYSICAL REVIEW LETTERS, 2013, 110 (10)
  • [20] PAULY H, 1968, Z METALLKD, V59, P47
1234