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Investigation on regulating the topological electronic structure of the half-Heusler compound LaPtBi

Zhang Xiao-Ming Liu Guo-Dong Du Yin Liu En-Ke Wang Wen-Hong Wu Guang-Heng Liu Zhong-Yuan

Investigation on regulating the topological electronic structure of the half-Heusler compound LaPtBi

Zhang Xiao-Ming, Liu Guo-Dong, Du Yin, Liu En-Ke, Wang Wen-Hong, Wu Guang-Heng, Liu Zhong-Yuan
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  • Using the full-potential linearized augmented plane-wave method based on the density functional theory, we investigate the influences of chemical substitution and uniaxial strain on the topological electronic structure of the half-Heusler compound LaPtBi. It is shown that the 8 band which is protected by the cubic symmetry of the C1b structure can open and form a gap by substituting Sc element for La or Pd for Pt in LaPtBi compound. However, in the case of distorting cubic lattice by using a uniaxial strain, not only the gap mentioned above appears, but also the Fermi level can be tuned regularly. Thus the LaPtBi compound becomes a real topological insulator.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51171207), and the National Foundation for Innovative Research Groups (Grant No. 51020161).
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    Fu L, Kane C L 2007 Phys. Rev. B 76 045302

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    Bernevig B A, Hughes T L, Zhang S C 2006 Science 314 1757

    [3]

    Zhang H J, Liu C Q, Qi X L, Dai X, Fang Z, Zhang S C 2009 Nature Phys. 5 438

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    Kuroda K, Kimura A, Eremmev S V, Ueda Y, Tanijuchi M 2010 Phys. Rev. Lett. 105 14680

    [5]

    Feng W X, Xiao D, Ding J, Yao Y G 2011 Phys. Rev. Lett. 106 016402

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    Sun Y, Chen X Q, Li D Z, Cesare F, Yunoki S, Li Y Y, Sun Z F 2010 Phys. Rev. Lett. 105 016402

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    Chadov S, Qi X L, Kubler J, Fecher G, Felser C 2010 Nature Mater. 9 541

    [8]

    Lin H, Wray A, Xia Y Q, Xu S Y, Jia S, Hasan M Z 2010 Nature Mater. 9 546

    [9]

    Xiao D, Yao Y G, Feng W X, Zhu W G, Chen X Q, Zhang Z Y 2010 Phys. Rev. Lett. 105 096404

    [10]

    Heusler F 1903 Deut. Phys. Ges 5 219

    [11]

    Wen L W, Wang Y M, Pei H X, Ding J 2011 Acta phys. Sin. 60 047110 (in Chinese) [文黎巍, 王玉梅, 裴慧霞, 丁俊 2011 物理学报 60 047110]

    [12]

    Xie W J, Tang X F, Zhang Q J 2007 Chin. Phys. 16 3549

    [13]

    Blaha P, Schwarz K, Soarntin P 1990 Comput Phys. Commun 59 39

    [14]

    SiHanlumyuang Y, Ohodnicki P R, Laughlin D E, McHenry M E 2006 J. Appl. Phys. 99 08F101

    [15]

    Singh D J 1994 Planwaves,Pseudopotentials ang the LAPW method (Boston: Kluwer Acdemic)

    [16]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [17]

    Tamio Oguchi 2001 Phys. Rev. B 63 125115

    [18]

    Huang K, Han R Q 1988 Solid State Physics (Beijing: Higher Education Press) p36 (in Chinese) [黄昆, 韩汝琦 1988 固体物理 (北京: 高等教育出版社) 第36页]

    [19]

    Gutsev G L,Andrews L,Bauschlicher C W 2003 Theor. Chem. Acc. 109 298

    [20]

    Zhang X M,Wang W H, Liu E K, Liu G D, Liu Z Y, Wu G H 2011 Appl. Phys. Lett. 99 071901

  • [1]

    Fu L, Kane C L 2007 Phys. Rev. B 76 045302

    [2]

    Bernevig B A, Hughes T L, Zhang S C 2006 Science 314 1757

    [3]

    Zhang H J, Liu C Q, Qi X L, Dai X, Fang Z, Zhang S C 2009 Nature Phys. 5 438

    [4]

    Kuroda K, Kimura A, Eremmev S V, Ueda Y, Tanijuchi M 2010 Phys. Rev. Lett. 105 14680

    [5]

    Feng W X, Xiao D, Ding J, Yao Y G 2011 Phys. Rev. Lett. 106 016402

    [6]

    Sun Y, Chen X Q, Li D Z, Cesare F, Yunoki S, Li Y Y, Sun Z F 2010 Phys. Rev. Lett. 105 016402

    [7]

    Chadov S, Qi X L, Kubler J, Fecher G, Felser C 2010 Nature Mater. 9 541

    [8]

    Lin H, Wray A, Xia Y Q, Xu S Y, Jia S, Hasan M Z 2010 Nature Mater. 9 546

    [9]

    Xiao D, Yao Y G, Feng W X, Zhu W G, Chen X Q, Zhang Z Y 2010 Phys. Rev. Lett. 105 096404

    [10]

    Heusler F 1903 Deut. Phys. Ges 5 219

    [11]

    Wen L W, Wang Y M, Pei H X, Ding J 2011 Acta phys. Sin. 60 047110 (in Chinese) [文黎巍, 王玉梅, 裴慧霞, 丁俊 2011 物理学报 60 047110]

    [12]

    Xie W J, Tang X F, Zhang Q J 2007 Chin. Phys. 16 3549

    [13]

    Blaha P, Schwarz K, Soarntin P 1990 Comput Phys. Commun 59 39

    [14]

    SiHanlumyuang Y, Ohodnicki P R, Laughlin D E, McHenry M E 2006 J. Appl. Phys. 99 08F101

    [15]

    Singh D J 1994 Planwaves,Pseudopotentials ang the LAPW method (Boston: Kluwer Acdemic)

    [16]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [17]

    Tamio Oguchi 2001 Phys. Rev. B 63 125115

    [18]

    Huang K, Han R Q 1988 Solid State Physics (Beijing: Higher Education Press) p36 (in Chinese) [黄昆, 韩汝琦 1988 固体物理 (北京: 高等教育出版社) 第36页]

    [19]

    Gutsev G L,Andrews L,Bauschlicher C W 2003 Theor. Chem. Acc. 109 298

    [20]

    Zhang X M,Wang W H, Liu E K, Liu G D, Liu Z Y, Wu G H 2011 Appl. Phys. Lett. 99 071901

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  • Received Date:  20 September 2011
  • Accepted Date:  28 October 2011
  • Published Online:  20 June 2012

Investigation on regulating the topological electronic structure of the half-Heusler compound LaPtBi

  • 1. School of Material Sciences and Engineering, Hebei University Technology, Tianjin 300130, China;
  • 2. State Key Laboratory of Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
  • 3. State Key Laboratory of Metastable Material Sciences, Yansan University Technology, Qinhuangdao 066004, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 51171207), and the National Foundation for Innovative Research Groups (Grant No. 51020161).

Abstract: Using the full-potential linearized augmented plane-wave method based on the density functional theory, we investigate the influences of chemical substitution and uniaxial strain on the topological electronic structure of the half-Heusler compound LaPtBi. It is shown that the 8 band which is protected by the cubic symmetry of the C1b structure can open and form a gap by substituting Sc element for La or Pd for Pt in LaPtBi compound. However, in the case of distorting cubic lattice by using a uniaxial strain, not only the gap mentioned above appears, but also the Fermi level can be tuned regularly. Thus the LaPtBi compound becomes a real topological insulator.

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