Purely rotational symmetry-protected topological crystalline insulator α -Bi 4 Br 4

Hsu, Chuang-Han; Zhou, Xiaoting; Ma, Qiong; Gedik, Nuh; Bansil, Arun; Pereira, Vitor M.; Lin, Hsin; Fu, Liang; Xu, Su-Yang; Chang, Tay-Rong

doi:10.1088/2053-1583/ab1607

Title: Purely rotational symmetry-protected topological crystalline insulator α -Bi ₄ Br ₄

Journal Article · Wed May 22 00:00:00 EDT 2019 · 2D Materials

DOI:https://doi.org/10.1088/2053-1583/ab1607· OSTI ID:1515095

; Zhou, Xiaoting; Ma, Qiong; Gedik, Nuh; Bansil, Arun; Pereira, Vitor M.;

; Fu, Liang; Xu, Su-Yang;

Abstract Rotational-symmetry-protected topological crystalline insulators (TCIs) are expected to host unique boundary modes, in that the surface normal to the rotational axis can feature surface states with ‘unpinned’ Dirac points, which are not constrained to lie on high symmetry points or lines, but can lie at any general k point in the Brillouin zone. Also, as a higher order bulk boundary correspondence is involved here, a three-dimensional (3D) TCI can support one-dimensional (1D) helical edge states. Using first-principles band structure calculations, we identify the van der Waals material -Bi ₄ Br ₄ as a purely rotation symmetry protected TCI. We show that the surface of Bi ₄ Br ₄ exhibits a pair of unpinned topological Dirac fermions which are related to the presence of a two-fold rotation axis. These unpinned Dirac fermions possess an exotic spin texture which will be highly favorable for spin transport, and a band structure that consists of van Hove singularities due to a Lifshitz transition. We also identify 1D topological hinge states along the edges of an -Bi ₄ Br ₄ rod. We comment on how the predicted topological features in -Bi ₄ Br ₄ could be accessed experimentally.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358; AC02-05CH11231

OSTI ID:: 1515095

Alternate ID(s):: OSTI ID: 1526942

Journal Information:: 2D Materials, Journal Name: 2D Materials Vol. 6 Journal Issue: 3; ISSN 2053-1583

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 32 works

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References (56)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe Xu, Su-Yang; Liu, Chang; Alidoust, N. Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms2191	journal	January 2012
Observation of Dirac Node Formation and Mass Acquisition in a Topological Crystalline Insulator Okada, Y.; Serbyn, M.; Lin, H. Science, Vol. 341, Issue 6153 https://doi.org/10.1126/science.1239451	journal	August 2013
Wannier center sheets in topological insulators Taherinejad, Maryam; Garrity, Kevin F.; Vanderbilt, David Physical Review B, Vol. 89, Issue 11 https://doi.org/10.1103/PhysRevB.89.115102	journal	March 2014
Weak Topological Insulators and Composite Weyl Semimetals: $β − {Bi}_{4} X_{4}$ ( $X = Br$ , I) Liu, Cheng-Cheng; Zhou, Jin-Jian; Yao, Yugui Physical Review Letters, Vol. 116, Issue 6 https://doi.org/10.1103/PhysRevLett.116.066801	journal	February 2016
Topological insulators and superconductors Qi, Xiao-Liang; Zhang, Shou-Cheng Reviews of Modern Physics, Vol. 83, Issue 4 https://doi.org/10.1103/RevModPhys.83.1057	journal	October 2011
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Maximally localized Wannier functions in LaMnO ₃ within PBE + U , hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e _g perovskites Franchini, C.; Kováčik, R.; Marsman, M. Journal of Physics: Condensed Matter, Vol. 24, Issue 23 https://doi.org/10.1088/0953-8984/24/23/235602	journal	May 2012
Robust spin-polarized midgap states at step edges of topological crystalline insulators Sessi, P.; Di Sante, D.; Szczerbakow, A. Science, Vol. 354, Issue 6317 https://doi.org/10.1126/science.aah6233	journal	December 2016
Hourglass fermions Wang, Zhijun; Alexandradinata, A.; Cava, R. J. Nature, Vol. 532, Issue 7598 https://doi.org/10.1038/nature17410	journal	April 2016
Symmetry Indicators and Anomalous Surface States of Topological Crystalline Insulators Khalaf, Eslam; Po, Hoi Chun; Vishwanath, Ashvin Physical Review X, Vol. 8, Issue 3 https://doi.org/10.1103/PhysRevX.8.031070	journal	September 2018
Higher-order topological insulators Schindler, Frank; Cook, Ashley M.; Vergniory, Maia G. Science Advances, Vol. 4, Issue 6 https://doi.org/10.1126/sciadv.aat0346	journal	June 2018
Zur Kenntnis von BiBr und BiBr1,167 von Benda, Heike; Simon, Arndt; Bauhofer, Wolfgang Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 438, Issue 1 https://doi.org/10.1002/zaac.19784380105	journal	February 1978
Topological phase transitions in thin films by tuning multivalley boundary-state couplings Li, Xiao; Niu, Qian Physical Review B, Vol. 95, Issue 24 https://doi.org/10.1103/PhysRevB.95.241411	journal	June 2017
Colloquium : Topological band theory Bansil, A.; Lin, Hsin; Das, Tanmoy Reviews of Modern Physics, Vol. 88, Issue 2 https://doi.org/10.1103/RevModPhys.88.021004	journal	June 2016
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
A pressure-induced topological phase with large Berry curvature in Pb _{1− x} Sn _x Te Liang, Tian; Kushwaha, Satya; Kim, Jinwoong Science Advances, Vol. 3, Issue 5 https://doi.org/10.1126/sciadv.1602510	journal	May 2017
Topological Crystalline Insulators Fu, Liang Physical Review Letters, Vol. 106, Issue 10 https://doi.org/10.1103/PhysRevLett.106.106802	journal	March 2011
Discovery of robust in-plane ferroelectricity in atomic-thick SnTe Chang, Kai; Liu, Junwei; Lin, Haicheng Science, Vol. 353, Issue 6296, p. 274-278 https://doi.org/10.1126/science.aad8609	journal	July 2016
Topological crystalline insulator states in Pb1−xSnxSe Dziawa, P.; Kowalski, B. J.; Dybko, K. Nature Materials, Vol. 11, Issue 12 https://doi.org/10.1038/nmat3449	journal	September 2012
Higher-order topological insulators and superconductors protected by inversion symmetry Khalaf, Eslam Physical Review B, Vol. 97, Issue 20 https://doi.org/10.1103/PhysRevB.97.205136	journal	May 2018
Symmetry-based indicators of band topology in the 230 space groups Po, Hoi Chun; Vishwanath, Ashvin; Watanabe, Haruki Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00133-2	journal	June 2017
Topological crystalline insulators in the SnTe material class Hsieh, Timothy H.; Lin, Hsin; Liu, Junwei Nature Communications, Vol. 3, Article No. 982 https://doi.org/10.1038/ncomms1969	journal	January 2012
Connecting higher-order topological insulators to lower-dimensional topological insulators Matsugatani, Akishi; Watanabe, Haruki Physical Review B, Vol. 98, Issue 20 https://doi.org/10.1103/physrevb.98.205129	journal	November 2018
Observation of the Spin Hall Effect in Semiconductors Kato, Y. K. Science, Vol. 306, Issue 5703 https://doi.org/10.1126/science.1105514	journal	December 2004
Topological crystalline insulator states in the ${Ca}_{2} As$ family Zhou, Xiaoting; Hsu, Chuang-Han; Chang, Tay-Rong Physical Review B, Vol. 98, Issue 24 https://doi.org/10.1103/PhysRevB.98.241104	journal	December 2018
Catalogue of topological electronic materials Zhang, Tiantian; Jiang, Yi; Song, Zhida Nature, Vol. 566, Issue 7745 https://doi.org/10.1038/s41586-019-0944-6	journal	February 2019
Topological materials discovery by large-order symmetry indicators Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin Science Advances, Vol. 5, Issue 3 https://doi.org/10.1126/sciadv.aau8725	journal	March 2019
A novel quasi-one-dimensional topological insulator in bismuth iodide β-Bi4I4 Autès, Gabriel; Isaeva, Anna; Moreschini, Luca Nature Materials, Vol. 15, Issue 2 https://doi.org/10.1038/nmat4488	journal	December 2015
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Surface states and topological invariants in three-dimensional topological insulators: Application to ${Bi}_{1 - x} {Sb}_{x}$ Teo, Jeffrey C. Y.; Fu, Liang; Kane, C. L. Physical Review B, Vol. 78, Issue 4, Article No. 045426 https://doi.org/10.1103/PhysRevB.78.045426	journal	July 2008
Pressure-induced superconductivity and topological quantum phase transitions in a quasi-one-dimensional topological insulator: Bi4I4 Qi, Yanpeng; Shi, Wujun; Werner, Peter npj Quantum Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41535-018-0078-3	journal	January 2018
Electron-electron interactions and the phase diagram of a graphene bilayer Nilsson, Johan; Castro Neto, A. H.; Peres, N. M. R. Physical Review B, Vol. 73, Issue 21 https://doi.org/10.1103/PhysRevB.73.214418	journal	June 2006
Chiral superconductivity from repulsive interactions in doped graphene Nandkishore, Rahul; Levitov, L. S.; Chubukov, A. V. Nature Physics, Vol. 8, Issue 2 https://doi.org/10.1038/nphys2208	journal	January 2012
A complete catalogue of high-quality topological materials Vergniory, M. G.; Elcoro, L.; Felser, Claudia Nature, Vol. 566, Issue 7745 https://doi.org/10.1038/s41586-019-0954-4	journal	February 2019
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Colloquium: Topological insulators Hasan, M. Z.; Kane, C. L. Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067 https://doi.org/10.1103/RevModPhys.82.3045	journal	November 2010
Evidence for massive bulk Dirac fermions in Pb1−xSnxSe from Nernst and thermopower experiments Liang, Tian; Gibson, Quinn; Xiong, Jun Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3696	journal	November 2013
Large-Gap Quantum Spin Hall Insulator in Single Layer Bismuth Monobromide Bi ₄ Br ₄ Zhou, Jin-Jian; Feng, Wanxiang; Liu, Cheng-Cheng Nano Letters, Vol. 14, Issue 8 https://doi.org/10.1021/nl501907g	journal	July 2014
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Mapping the unconventional orbital texture in topological crystalline insulators Zeljkovic, Ilija; Okada, Yoshinori; Huang, Cheng-Yi Nature Physics, Vol. 10, Issue 8 https://doi.org/10.1038/nphys3012	journal	July 2014
Experimental realization of a topological crystalline insulator in SnTe Tanaka, Y.; Ren, Zhi; Sato, T. Nature Physics, Vol. 8, Issue 11 https://doi.org/10.1038/nphys2442	journal	September 2012
Quantitative mappings between symmetry and topology in solids Song, Zhida; Zhang, Tiantian; Fang, Zhong Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06010-w	journal	August 2018
Efficient topological materials discovery using symmetry indicators Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin Nature Physics, Vol. 15, Issue 5 https://doi.org/10.1038/s41567-019-0418-7	journal	February 2019
Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides Weng, Hongming; Zhao, Jianzhou; Wang, Zhijun Physical Review Letters, Vol. 112, Issue 1 https://doi.org/10.1103/PhysRevLett.112.016403	journal	January 2014
Topological quantum chemistry Bradlyn, Barry; Elcoro, L.; Cano, Jennifer Nature, Vol. 547, Issue 7663 https://doi.org/10.1038/nature23268	journal	July 2017
$(d - 2)$ -Dimensional Edge States of Rotation Symmetry Protected Topological States Song, Zhida; Fang, Zhong; Fang, Chen Physical Review Letters, Vol. 119, Issue 24 https://doi.org/10.1103/PhysRevLett.119.246402	journal	December 2017
Symmetry-enforced chiral hinge states and surface quantum anomalous Hall effect in the magnetic axion insulator Bi2–xSmxSe3 Yue, Changming; Xu, Yuanfeng; Song, Zhida Nature Physics, Vol. 15, Issue 6 https://doi.org/10.1038/s41567-019-0457-0	journal	March 2019
Pressure effect and superconductivity in the $β - B i_{4} I_{4}$ topological insulator Pisoni, A.; Gaál, R.; Zeugner, A. Physical Review B, Vol. 95, Issue 23 https://doi.org/10.1103/PhysRevB.95.235149	journal	June 2017
Electronic structure, galvanomagnetic and magnetic properties of the bismuth subhalides Bi4I4 and Bi4Br4 Filatova, T. G.; Gurin, P. V.; Kloo, L. Journal of Solid State Chemistry, Vol. 180, Issue 3 https://doi.org/10.1016/j.jssc.2007.01.010	journal	March 2007
Wallpaper fermions and the nonsymmorphic Dirac insulator Wieder, Benjamin J.; Bradlyn, Barry; Wang, Zhijun Science, Vol. 361, Issue 6399 https://doi.org/10.1126/science.aan2802	journal	July 2018
Spin polarization of conduction electrons induced by electric current in two-dimensional asymmetric electron systems Edelstein, V. M. Solid State Communications, Vol. 73, Issue 3 https://doi.org/10.1016/0038-1098(90)90963-C	journal	January 1990
Surface states of ternary semiconductor alloys: Effect of alloy fluctuations in one-dimensional models with realistic atoms Bryant, Garnett W. Physical Review B, Vol. 31, Issue 8 https://doi.org/10.1103/PhysRevB.31.5166	journal	April 1985
Observation of Van Hove singularities in twisted graphene layers Li, Guohong; Luican, A.; Lopes dos Santos, J. M. B. Nature Physics, Vol. 6, Issue 2 https://doi.org/10.1038/nphys1463	journal	November 2009
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Intraband and interband spin-orbit torques in noncentrosymmetric ferromagnets Li, Hang; Gao, H.; Zârbo, Liviu P. Physical Review B, Vol. 91, Issue 13 https://doi.org/10.1103/PhysRevB.91.134402	journal	April 2015

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