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The electronic structures of Heusler alloys X2RuPb (X=Lu, Y) under different conditions are investigated using the first-principles calculations. It is found that the alloys become the real topological insulators under a proper lattice deformation or doping. The spin-orbital coupling and the interatomic hybridization effect reinforce each other to perform the band inversion in X2RuPb (X=Lu, Y) compounds and they play roles to different degrees for the materials with different compositions. The ideal topological insulators are easier to obtain using simultaneously lattice deformation and doping artifices, which is available in practical material preparation.
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Keywords:
- topological insulator /
- spin-orbit coupling /
- heusler compound /
- first-principles calculations
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[1] Zhang H J, Liu C Q, Qi X L, Dai X, Fang Z, Zhang S C 2009 Nature Phys. 5 438
[2] Qi X L, Zhang S C 2010 Phys. Today 63 33
[3] Moore J E 2010 Nature 464 194
[4] Hasan M Z, Kane C L 2010 Rev. Mod. Phys. 82 3045
[5] Hsieh D, Qian D, Wray L, Xia Y, Hor Y S, Cava R J, Hasan M J 2008 Nature 452 970
[6] Zhang H J, Liu C X, Qi X L, Dai X, Fang Z, Zhang S C 2009 Nature Phys. 5 438
[7] Xia Y, Qian D, Hsieh D, Wray L, Pal A, Lin H, Bansil A, Grauer D, Hor Y S, Cava R J, Hasan M Z 2009 Nature Phys. 5 398
[8] Chen Y L, Analytis J G, Chu J H, Liu Z K, Mo S K, Qi X L, Zhang H J, Lu D H, Dai X, Fang Z, Zhang S C, Fisher I R, Hussain R, Shen Z X 2009 Science 325 178
[9] Moore J E, Balents L 2007 Phys. Rev. B 75 121306
[10] Roy R 2009 Phys. Rev. B 79 195322
[11] Al-Sawai W, Lin H, Markiewicz R S, Wray L A, Xia Y, Xu S Y, Hasan M Z, Bansil A 2010 Phys. Rev. B 82 125208
[12] Kuroda K, Kimura A, Eremmev S V, Ueda Y, Tanijuchi M 2010 Phys. Rev. Lett. 105 14680
[13] Feng W X, Xiao D, Ding J, Yao Y G 2011 Phys. Rev. Lett. 106 016402
[14] Sun Y, Chen X Q, Li D Z, Cesare F, Yunoki S, Li Y Y, Sun Z F 2010 Phys. Rev. Lett. 105 016402
[15] Xiao D, Yao Y G, Feng W X, Zhu W G, Chen X Q, Zhang Z Y 2010 Phys. Rev. Lett. 105 096404
[16] Lin H, Wray L A, Xia Y, Xu S, Jia S, Cava R J, Bansil A, Hasan M Z 2010 Nat. Mater. 9 546
[17] Chadov S, Qi X L, Kubler J, Fecher G H, Felser C, Zhang S C 2010 Nat. Mater. 9 541
[18] Zhang X M, Liu G D, Du Y, Liu E K, Wang W H, Wu G H, Liu Z Y 2012 Acta Phys. Sin. 61 123101 (in Chinese) [张小明, 刘国栋, 杜音, 刘恩克, 王文洪, 吴光恒, 柳宗元 2012 物理学报 61 123101]
[19] Zhang X M, Wang W H, Liu E K, Liu G D, Liu Z Y, Wu G H 2011 Appl. Phys. Lett. 99 071901
[20] Zhang X M, Liu E K, Liu Z Y, Liu G D, Wu G H, Wang W H 2013 Comput. Mater. Sci. 70 145
[21] Zhu Z Y, Cheng Y C, Schwingenschlögl U 2012 Phys. Rev. B 85 235401
[22] Zhu Z Y, Cheng Y C, Schwingenschlögl U 2012 Phys. Rev. Lett. 108 266805
[23] Li Q Q, Hao Q Y, Li Y, Liu G D 2013 Acta Phys. Sin. 62 017103 (in Chinese) [李倩倩, 郝秋燕, 李英, 刘国栋 2013 物理学报 62 017103]
[24] Chen D, Xiao H Y, Jia W, Chen H, Zhou H G, Li Y, Ding K N, Zhang Y F 2012 Acta Phys. Sin. 61 127103 (in Chinese) [陈懂, 肖河阳, 加伟, 陈虹, 周和根, 李奕, 丁开宁, 章永凡 2013 物理学报 62 017103]
[25] Blaha P, Schwarz K, Madsen G, Kvaniscka D, Luitz J 2011 WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna, Austria: Vienna University of Technology)
[26] Feng W X, Zhu W G, Weitering H H, Malcolm Stocks G, Yao Y G, Xiao D 2012 Phys. Rev. B 85 195114
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