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The influences of doping whit congeners on the band topology in half Heusler-type of NaAlGe alloys are investigated using the first-principles calculations. It is found that the Na1-xCsxAlGe alloys with a normal band order are converted into topological nontrivial phases when x is up to 0.125. We argue that it is the degree of hybridization between Al and Ge determine the band order at the Fermi level. The Na or Cs only plays a role of the valence electron contributor and influences the lattice parameter.
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Keywords:
- first-principles calculations /
- topological insulator /
- half Heusler compound /
- electronic structure
[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(1) 33
[3] Moore J E 2010 Nature 464 194
[4] Hasan M Z, Kane C L 2010 Rev. Mod. Phys. 82 3045
[5] Fu L, Kane C L, Mele E J 2007 Phys. Rev. Lett. 98 106803
[6] Hsieh D, Qian D, Wray L, Xia Y, Hor Y S, Cava R J, Hasan M Z 2008 Nature 452(7190) 970
[7] Hsieh D, Xia Y, Wray L, Qian D, Pal A, Dil J H, Osterwalder J, Meier F, Bihlmayer G, Kane C L, Hor Y S, Cava R J, Hasan M Z 2009 Science 323(5916) 919
[8] Chadov S, Qi X L, Kubler J, Fecher G H, Felser C, Zhang S C 2010 Nat. Mater. 9 541
[9] Lin H, Wray, Xia Y, Xu S, Jia S, Cava R J, Bansil A, Hasan M Z 2010 Nat. Mater. 9 546
[10] 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
[11] Xiao D, Yao Y G, Feng W X, Zhu W G, Chen X Q, Zhang Z Y 2010 Phys. Rev. Lett. 105 096404
[12] Feng W X, Xiao D, Ding J, Yao Y G 2011 Phys. Rev. Lett. 106 016402
[13] Comin1 R, Levy G, Ludbrook B, Zhu Z H, Veenstra C N, Rosen J A, Yogesh Singh, Gegenwart P, Stricker D, Hancock J N, van der Marel D, Elfimov I S, Damascelli A 2012 Phys. Rev. Lett. 109 266406
[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] Zhu Z Y, Cheng Y C, SchwingenschlÖgl U 2012 Phys. Rev. B 85 235401
[16] Zhu Z Y, Cheng Y C, SchwingenschlÖgl U 2012 Phys. Rev. Lett. 108 266805
[17] 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(12) 123101 (in Chinese) [张小明, 刘国栋, 杜音, 刘恩克, 王文洪, 吴光恒, 柳宗元 2012 61(12) 123101]
[18] Zhang X M, Liu E K, Liu Z Y, Liu G D, Wu G H and Wang W H 2013 Comput Mater Sci 70 145
[19] Qi X L, Zhang S C 2011 Rev. Mod. Phys. 83 1057
[20] Wang X T, Dai X F, Jia H Y, Wang L Y, Liu R, Li Y, Liu X C, Zhang X M, Wang W H, Wu G H, Liu G D 2014 Acta Phys. Sin. 63 023101 (in Chinese) [王啸天, 代学芳, 贾红英, 王立英, 刘然, 李勇, 刘笑闯, 张小明, 王文洪, 吴光恒, 刘国栋 2014 63 023101]
[21] Zhang X M, Wang W H, Liu E K, Liu G D, Liu Z Y, Wu G H 2011 Appl. Phys. Lett. 99 071901
[22] Nourbakhsh Z 2013 Journal of Alloys and Compounds 549 51
[23] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[24] Guo Z H, Yan X H, Xiao Y 2010 Phys. Lett. A 374 1534
[25] Florence A J, Bardin J, Johnston B, Shankland N, Griffin T A N, Shankland K 2009 Z. Kristallogr. 30 215
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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(1) 33
[3] Moore J E 2010 Nature 464 194
[4] Hasan M Z, Kane C L 2010 Rev. Mod. Phys. 82 3045
[5] Fu L, Kane C L, Mele E J 2007 Phys. Rev. Lett. 98 106803
[6] Hsieh D, Qian D, Wray L, Xia Y, Hor Y S, Cava R J, Hasan M Z 2008 Nature 452(7190) 970
[7] Hsieh D, Xia Y, Wray L, Qian D, Pal A, Dil J H, Osterwalder J, Meier F, Bihlmayer G, Kane C L, Hor Y S, Cava R J, Hasan M Z 2009 Science 323(5916) 919
[8] Chadov S, Qi X L, Kubler J, Fecher G H, Felser C, Zhang S C 2010 Nat. Mater. 9 541
[9] Lin H, Wray, Xia Y, Xu S, Jia S, Cava R J, Bansil A, Hasan M Z 2010 Nat. Mater. 9 546
[10] 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
[11] Xiao D, Yao Y G, Feng W X, Zhu W G, Chen X Q, Zhang Z Y 2010 Phys. Rev. Lett. 105 096404
[12] Feng W X, Xiao D, Ding J, Yao Y G 2011 Phys. Rev. Lett. 106 016402
[13] Comin1 R, Levy G, Ludbrook B, Zhu Z H, Veenstra C N, Rosen J A, Yogesh Singh, Gegenwart P, Stricker D, Hancock J N, van der Marel D, Elfimov I S, Damascelli A 2012 Phys. Rev. Lett. 109 266406
[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] Zhu Z Y, Cheng Y C, SchwingenschlÖgl U 2012 Phys. Rev. B 85 235401
[16] Zhu Z Y, Cheng Y C, SchwingenschlÖgl U 2012 Phys. Rev. Lett. 108 266805
[17] 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(12) 123101 (in Chinese) [张小明, 刘国栋, 杜音, 刘恩克, 王文洪, 吴光恒, 柳宗元 2012 61(12) 123101]
[18] Zhang X M, Liu E K, Liu Z Y, Liu G D, Wu G H and Wang W H 2013 Comput Mater Sci 70 145
[19] Qi X L, Zhang S C 2011 Rev. Mod. Phys. 83 1057
[20] Wang X T, Dai X F, Jia H Y, Wang L Y, Liu R, Li Y, Liu X C, Zhang X M, Wang W H, Wu G H, Liu G D 2014 Acta Phys. Sin. 63 023101 (in Chinese) [王啸天, 代学芳, 贾红英, 王立英, 刘然, 李勇, 刘笑闯, 张小明, 王文洪, 吴光恒, 刘国栋 2014 63 023101]
[21] Zhang X M, Wang W H, Liu E K, Liu G D, Liu Z Y, Wu G H 2011 Appl. Phys. Lett. 99 071901
[22] Nourbakhsh Z 2013 Journal of Alloys and Compounds 549 51
[23] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[24] Guo Z H, Yan X H, Xiao Y 2010 Phys. Lett. A 374 1534
[25] Florence A J, Bardin J, Johnston B, Shankland N, Griffin T A N, Shankland K 2009 Z. Kristallogr. 30 215
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