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采用基于密度泛函理论的全势能线性缀加平面波的方法, 研究了化学替代和施加等体积单轴(拉、压)应力两种方式对半Heusler型拓扑绝缘体LaPtBi能带的影响. 计算结果表明, 通过在LaPtBi合金中用Sc元素替换La, 或者用Pd替换Pt, 都可以使得原本受立方对称性保护的8能带在费米能级附近打开一带隙; 而对于施加等体积单轴应力来扭曲立方晶格的方式, 在使得8 能带打开的同时, 还可以实现对费米能级位置有规律地调控, 使 LaPtBi合金最终成为真正意义上的体材料是绝缘性而表面是金属性的拓扑绝缘体.
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关键词:
- 第一性原理计算 /
- 拓扑绝缘体 /
- 半Heusler合金
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 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 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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