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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.
[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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[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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