拓扑绝缘体Bi2Se3中层堆垛效应的第一性原理研究

陈艳丽; 彭向阳; 杨红; 常胜利; 张凯旺; 钟建新

doi:10.7498/aps.63.187303

摘要

运用第一性原理方法，研究了拓扑绝缘体Bi2Se3块体和薄膜中的层堆垛对其结构、电子态、拓扑态和自旋劈裂的影响. 发现不同的堆垛会引起Bi2Se3层间的相互作用，改变系统的中心对称性. 块体的ABC和AAA堆垛都具有中心对称性和相似的能带结构. ABA堆垛破坏了体系的中心对称性，能带发生很大改变，并且产生了很大的能带自旋劈裂. 用能带反转的方法判定体系的拓扑相，在不同堆垛的Bi2Se3块体中，考虑自旋轨道耦合时都发生了能带反转，因而具有不同堆垛的Bi2Se3 仍是拓扑绝缘体. 进一步研究了Bi2Se3薄膜中的堆垛效应，发现非中心对称的ABA堆垛在Bi2Se3薄膜中引起明显的自旋劈裂，并且提出和验证了用应变调控自旋劈裂的方法.

关键词:

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:

作者及机构信息

1.
湘潭大学材料与光电物理学院, 微纳能源材料与器件湖南省重点实验室, 湘潭 411105;

2.
吉首大学物理与机电学院, 吉首 416000;

3.
国防科技大学理学院, 长沙 410073

基金项目: 国家自然科学基金（批准号：11274265，11464013，11074211，11274262）、国家重点基础研究发展计划（批准号：2012CB921303）、湖南省政府芙蓉学者计划和湖南省教育厅科学研究重点项目（批准号：10A118）、吉首大学引进人才项目（批准号：jsdxrcyjkyxm201309）和湖南省教育厅一般项目（批准号：14C0939）资助的课题.

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).

参考文献

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施引文献

[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 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 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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