Stacking effects in topological insulator Bi2Se3：a first-principles study

Chen Yan-Li; Peng Xiang-Yang; Yang Hong; Chang Sheng-Li; Zhang Kai-Wang; Zhong Jian-Xin

doi:10.7498/aps.63.187303

Abstract

By using first-principles method, we study the stacking effects on the electronic structure, topological phase and spin splitting in the bulk and film of topological insulator Bi2Se3. It is found that the different stackings can lead to different interlayer interactions and change the centrosymmetry of Bi2Se3. The centrosymmetric ABC and AAA stackings in bulk Bi2Se3 have similar band structures. ABA stacking breaks the centrosymmetry, giving rise to considerable changes of the band structure and large spin splitting. We further study the stacking effects in the film of Bi2Se3 and find that the non-centrosymmetric ABA stacking can induce large spin splitting in Bi2Se3 film. It is proposed and illustrated that the strain can tune the spin splitting effectively.

Keywords:

Authors and contacts

1.
Hunan Key Laboratory of Micro-Nano Energy Materials and Devices, Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105, China;
2.
College of Physical Science and Mechanical Engineering, Jishou University, Jishou 416000, China;
3.
College of Science, National University of Defense Technology, Changsha 410073, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11274265, 11464013, 11074211, 11274262), the National Basic Research Program of China (Grant No. 2012CB921303), the Furong Scholar Program of Hunan Provincial Government and the Research Foundation of Education Bureau of Hunan Province, China (Grant No. 10A118), the Talents Recruitment Program of Jishou University, China (Grant No. jsdxrcyjkyxm201309) and the Education Department of Hunan Province, China (Grant No. 14C0939).

References

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[17]	Ishizaka K, Bahramy M, Murakawa H, Sakano M, Shimojima T, Sonobe T, Koizumi K, Shin S, Miyahara H, Kimura A, Miyamoto K, Okuda T, Namatame H, Taniguchi M, Arita R, NagaosaKaneko Y, Onose Y, Tokura Y 2011 Nat.Mater. 10 521
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[20]	Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21]	Blöchl P 1994 Phys. Rev. B 50 17953
[22]	Liu W L, Peng X Y, Wei X L, Yang H, Stocks G M, Zhong J X 2013 Phys. Rev. B 87 205315
[23]	Bianchi M, Hatch R C, Mi J, Iversen B B, Hofmann P 2011 Phys. Rev. Lett. 107 086802
[24]	King P D C, Hatch R C, Bianchi M, Ovsyannikov R, Lupulescu C, Landolt G, Slomski B, Dil J H, Guan D, Mi J L, Rienks D L, Fink J, Lindblad A, Svensson S, Bao S, Balakrishnan G, Iversen B B, Osterwalder J, Eberhardt W, Baumberger F, Hofmann P 2011 Phys. Rev. Lett. 107 096802
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[26]	Sakamoto K, Kakuta H, Sugawara K, Miyamoto K, Kimura A, Kuzumaki T, Ueno N, Annese E, Fujii J, Kodama A, Shishidou T, Namatame H, Taniguchi M, Sato T, Takahashi T, Oguchi T 2009 Phys. Rev. Lett. 103 56801
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Cited By

[1]	Kane C, Mele E 2005 Phys. Rev. Lett. 95 146802
[2]	Bernevig B, Hughes T, Zhang S C 2006 Science 314 1757
[3]	Fu L, Kane C, Mele E 2007 Phys. Rev. Lett. 98 106803
[4]	Qi X L, Zhang S C 2011 Rev. Mod. Phys. 83 1057
[5]	Hasan M, Kane C 2010 Rev. Mod. Phys. 82 3045
[6]	Zhang H, Liu C X, Qi X L, Dai X, Fang Z, Zhang S C 2009 Nat. 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 Nat. Phys. 5 398
[8]	Yu R, Zhang W, Weng H M, Dai X, Fang Z 2010 Physics 39 618(in Chinese)[余睿, 张薇, 翁红明, 戴希, 方忠 2010 物理 39 618]
[9]	Ding Y, Shen J, Pang Y, Liu G T, Fan J, Ji Z Q, Yang C L, L L 2013 Acta Phys. Sin. 62 167401(in Chinese)[丁玥, 沈洁, 庞远, 刘广同, 樊洁, 姬忠庆, 杨昌黎, 吕力 2013 物理学报 62 167401]
[10]	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 物理学报 63 023101]
[11]	Zhang Y, He K, Chang C, Song C, Wang L, Chen X, Jia J, Fang Z, Dai X, Shan W, Shen S, Niu Q, Qi X, Zhang S, Ma X, Xue Q K 2010 Nat. Phys. 6 584
[12]	Liu Y M, Shao H H, Zhou X Y, Zhou G H 2013 Chin. Phys. B 22 077310
[13]	Jia Y F, Guo H M, Qin J H, Chen Z Y, Feng S P 2013 Chin. Phys. B 22 090308
[14]	Li X G, Zhang G F, Wu G F, Chen H, Culcer D, Zhang Z Y 2013 Chin. Phys. B 22 097306
[15]	He K, Ma X C, Chen X, Lu L, Wang Y Y, Xue Q K 2013 Chin. Phys. B 22 067305
[16]	Bao W, Jing L, Velasco J, Lee Y, Liu G, Tran D, Standley B, Aykol M, Cronin S, Smirnov D, Koshino M, McCann E, Bockrath M, Lau C 2011 Nat. Phys. 7 948
[17]	Ishizaka K, Bahramy M, Murakawa H, Sakano M, Shimojima T, Sonobe T, Koizumi K, Shin S, Miyahara H, Kimura A, Miyamoto K, Okuda T, Namatame H, Taniguchi M, Arita R, NagaosaKaneko Y, Onose Y, Tokura Y 2011 Nat.Mater. 10 521
[18]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[19]	Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[20]	Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21]	Blöchl P 1994 Phys. Rev. B 50 17953
[22]	Liu W L, Peng X Y, Wei X L, Yang H, Stocks G M, Zhong J X 2013 Phys. Rev. B 87 205315
[23]	Bianchi M, Hatch R C, Mi J, Iversen B B, Hofmann P 2011 Phys. Rev. Lett. 107 086802
[24]	King P D C, Hatch R C, Bianchi M, Ovsyannikov R, Lupulescu C, Landolt G, Slomski B, Dil J H, Guan D, Mi J L, Rienks D L, Fink J, Lindblad A, Svensson S, Bao S, Balakrishnan G, Iversen B B, Osterwalder J, Eberhardt W, Baumberger F, Hofmann P 2011 Phys. Rev. Lett. 107 096802
[25]	Yang H, Peng X Y, Wei X L, Liu W L, Zhu W G, Xiao D, Stocks G M, Zhong J X 2012 Phys. Rev. B 86 155317
[26]	Sakamoto K, Kakuta H, Sugawara K, Miyamoto K, Kimura A, Kuzumaki T, Ueno N, Annese E, Fujii J, Kodama A, Shishidou T, Namatame H, Taniguchi M, Sato T, Takahashi T, Oguchi T 2009 Phys. Rev. Lett. 103 56801
[27]	Liu W L, Peng X Y, Tang C, Sun L Z, Zhang K W, Stocks G M, Zhong J X 2011 Phys. Rev. B 84 245105

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Vol. 63, Issue 18 - 2014-09-20

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