Purely rotational symmetry-protected topological crystalline insulator α -Bi 4 Br 4
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1515095
- Alternate Identifier(s):
- OSTI ID: 1526942
- Grant/Contract Number:
- AC02-07CH11358; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- 2D Materials
- Additional Journal Information:
- Journal Name: 2D Materials Journal Volume: 6 Journal Issue: 3; Journal ID: ISSN 2053-1583
- Publisher:
- IOP Publishing
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Citation Formats
Hsu, Chuang-Han, Zhou, Xiaoting, Ma, Qiong, Gedik, Nuh, Bansil, Arun, Pereira, Vitor M., Lin, Hsin, Fu, Liang, Xu, Su-Yang, and Chang, Tay-Rong. Purely rotational symmetry-protected topological crystalline insulator α -Bi 4 Br 4. United Kingdom: N. p., 2019.
Web. doi:10.1088/2053-1583/ab1607.
Hsu, Chuang-Han, Zhou, Xiaoting, Ma, Qiong, Gedik, Nuh, Bansil, Arun, Pereira, Vitor M., Lin, Hsin, Fu, Liang, Xu, Su-Yang, & Chang, Tay-Rong. Purely rotational symmetry-protected topological crystalline insulator α -Bi 4 Br 4. United Kingdom. https://doi.org/10.1088/2053-1583/ab1607
Hsu, Chuang-Han, Zhou, Xiaoting, Ma, Qiong, Gedik, Nuh, Bansil, Arun, Pereira, Vitor M., Lin, Hsin, Fu, Liang, Xu, Su-Yang, and Chang, Tay-Rong. Wed .
"Purely rotational symmetry-protected topological crystalline insulator α -Bi 4 Br 4". United Kingdom. https://doi.org/10.1088/2053-1583/ab1607.
@article{osti_1515095,
title = {Purely rotational symmetry-protected topological crystalline insulator α -Bi 4 Br 4},
author = {Hsu, Chuang-Han and Zhou, Xiaoting and Ma, Qiong and Gedik, Nuh and Bansil, Arun and Pereira, Vitor M. and Lin, Hsin and Fu, Liang and Xu, Su-Yang and Chang, Tay-Rong},
abstractNote = {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.},
doi = {10.1088/2053-1583/ab1607},
journal = {2D Materials},
number = 3,
volume = 6,
place = {United Kingdom},
year = {Wed May 22 00:00:00 EDT 2019},
month = {Wed May 22 00:00:00 EDT 2019}
}
https://doi.org/10.1088/2053-1583/ab1607
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe
journal, January 2012
- Xu, Su-Yang; Liu, Chang; Alidoust, N.
- Nature Communications, Vol. 3, Issue 1
Observation of Dirac Node Formation and Mass Acquisition in a Topological Crystalline Insulator
journal, August 2013
- Okada, Y.; Serbyn, M.; Lin, H.
- Science, Vol. 341, Issue 6153
Wannier center sheets in topological insulators
journal, March 2014
- Taherinejad, Maryam; Garrity, Kevin F.; Vanderbilt, David
- Physical Review B, Vol. 89, Issue 11
Weak Topological Insulators and Composite Weyl Semimetals: ( , I)
journal, February 2016
- Liu, Cheng-Cheng; Zhou, Jin-Jian; Yao, Yugui
- Physical Review Letters, Vol. 116, Issue 6
Topological insulators and superconductors
journal, October 2011
- Qi, Xiao-Liang; Zhang, Shou-Cheng
- Reviews of Modern Physics, Vol. 83, Issue 4
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
journal, May 2012
- Franchini, C.; Kováčik, R.; Marsman, M.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 23
Robust spin-polarized midgap states at step edges of topological crystalline insulators
journal, December 2016
- Sessi, P.; Di Sante, D.; Szczerbakow, A.
- Science, Vol. 354, Issue 6317
Hourglass fermions
journal, April 2016
- Wang, Zhijun; Alexandradinata, A.; Cava, R. J.
- Nature, Vol. 532, Issue 7598
Symmetry Indicators and Anomalous Surface States of Topological Crystalline Insulators
journal, September 2018
- Khalaf, Eslam; Po, Hoi Chun; Vishwanath, Ashvin
- Physical Review X, Vol. 8, Issue 3
Higher-order topological insulators
journal, June 2018
- Schindler, Frank; Cook, Ashley M.; Vergniory, Maia G.
- Science Advances, Vol. 4, Issue 6
Zur Kenntnis von BiBr und BiBr1,167
journal, February 1978
- von Benda, Heike; Simon, Arndt; Bauhofer, Wolfgang
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 438, Issue 1
Topological phase transitions in thin films by tuning multivalley boundary-state couplings
journal, June 2017
- Li, Xiao; Niu, Qian
- Physical Review B, Vol. 95, Issue 24
Colloquium : Topological band theory
journal, June 2016
- Bansil, A.; Lin, Hsin; Das, Tanmoy
- Reviews of Modern Physics, Vol. 88, Issue 2
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
A pressure-induced topological phase with large Berry curvature in Pb 1− x Sn x Te
journal, May 2017
- Liang, Tian; Kushwaha, Satya; Kim, Jinwoong
- Science Advances, Vol. 3, Issue 5
Topological Crystalline Insulators
journal, March 2011
- Fu, Liang
- Physical Review Letters, Vol. 106, Issue 10
Discovery of robust in-plane ferroelectricity in atomic-thick SnTe
journal, July 2016
- Chang, Kai; Liu, Junwei; Lin, Haicheng
- Science, Vol. 353, Issue 6296, p. 274-278
Topological crystalline insulator states in Pb1−xSnxSe
journal, September 2012
- Dziawa, P.; Kowalski, B. J.; Dybko, K.
- Nature Materials, Vol. 11, Issue 12
Higher-order topological insulators and superconductors protected by inversion symmetry
journal, May 2018
- Khalaf, Eslam
- Physical Review B, Vol. 97, Issue 20
Symmetry-based indicators of band topology in the 230 space groups
journal, June 2017
- Po, Hoi Chun; Vishwanath, Ashvin; Watanabe, Haruki
- Nature Communications, Vol. 8, Issue 1
Topological crystalline insulators in the SnTe material class
journal, January 2012
- Hsieh, Timothy H.; Lin, Hsin; Liu, Junwei
- Nature Communications, Vol. 3, Article No. 982
Connecting higher-order topological insulators to lower-dimensional topological insulators
journal, November 2018
- Matsugatani, Akishi; Watanabe, Haruki
- Physical Review B, Vol. 98, Issue 20
Observation of the Spin Hall Effect in Semiconductors
journal, December 2004
- Kato, Y. K.
- Science, Vol. 306, Issue 5703
Topological crystalline insulator states in the family
journal, December 2018
- Zhou, Xiaoting; Hsu, Chuang-Han; Chang, Tay-Rong
- Physical Review B, Vol. 98, Issue 24
Catalogue of topological electronic materials
journal, February 2019
- Zhang, Tiantian; Jiang, Yi; Song, Zhida
- Nature, Vol. 566, Issue 7745
Topological materials discovery by large-order symmetry indicators
journal, March 2019
- Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin
- Science Advances, Vol. 5, Issue 3
A novel quasi-one-dimensional topological insulator in bismuth iodide β-Bi4I4
journal, December 2015
- Autès, Gabriel; Isaeva, Anna; Moreschini, Luca
- Nature Materials, Vol. 15, Issue 2
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Surface states and topological invariants in three-dimensional topological insulators: Application to
journal, July 2008
- Teo, Jeffrey C. Y.; Fu, Liang; Kane, C. L.
- Physical Review B, Vol. 78, Issue 4, Article No. 045426
Pressure-induced superconductivity and topological quantum phase transitions in a quasi-one-dimensional topological insulator: Bi4I4
journal, January 2018
- Qi, Yanpeng; Shi, Wujun; Werner, Peter
- npj Quantum Materials, Vol. 3, Issue 1
Electron-electron interactions and the phase diagram of a graphene bilayer
journal, June 2006
- Nilsson, Johan; Castro Neto, A. H.; Peres, N. M. R.
- Physical Review B, Vol. 73, Issue 21
Chiral superconductivity from repulsive interactions in doped graphene
journal, January 2012
- Nandkishore, Rahul; Levitov, L. S.; Chubukov, A. V.
- Nature Physics, Vol. 8, Issue 2
A complete catalogue of high-quality topological materials
journal, February 2019
- Vergniory, M. G.; Elcoro, L.; Felser, Claudia
- Nature, Vol. 566, Issue 7745
Ab initio molecular dynamics for open-shell transition metals
journal, November 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 48, Issue 17
Colloquium: Topological insulators
journal, November 2010
- Hasan, M. Z.; Kane, C. L.
- Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067
Evidence for massive bulk Dirac fermions in Pb1−xSnxSe from Nernst and thermopower experiments
journal, November 2013
- Liang, Tian; Gibson, Quinn; Xiong, Jun
- Nature Communications, Vol. 4, Issue 1
Large-Gap Quantum Spin Hall Insulator in Single Layer Bismuth Monobromide Bi 4 Br 4
journal, July 2014
- Zhou, Jin-Jian; Feng, Wanxiang; Liu, Cheng-Cheng
- Nano Letters, Vol. 14, Issue 8
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Mapping the unconventional orbital texture in topological crystalline insulators
journal, July 2014
- Zeljkovic, Ilija; Okada, Yoshinori; Huang, Cheng-Yi
- Nature Physics, Vol. 10, Issue 8
Experimental realization of a topological crystalline insulator in SnTe
journal, September 2012
- Tanaka, Y.; Ren, Zhi; Sato, T.
- Nature Physics, Vol. 8, Issue 11
Quantitative mappings between symmetry and topology in solids
journal, August 2018
- Song, Zhida; Zhang, Tiantian; Fang, Zhong
- Nature Communications, Vol. 9, Issue 1
Efficient topological materials discovery using symmetry indicators
journal, February 2019
- Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin
- Nature Physics, Vol. 15, Issue 5
Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides
journal, January 2014
- Weng, Hongming; Zhao, Jianzhou; Wang, Zhijun
- Physical Review Letters, Vol. 112, Issue 1
Topological quantum chemistry
journal, July 2017
- Bradlyn, Barry; Elcoro, L.; Cano, Jennifer
- Nature, Vol. 547, Issue 7663
-Dimensional Edge States of Rotation Symmetry Protected Topological States
journal, December 2017
- Song, Zhida; Fang, Zhong; Fang, Chen
- Physical Review Letters, Vol. 119, Issue 24
Symmetry-enforced chiral hinge states and surface quantum anomalous Hall effect in the magnetic axion insulator Bi2–xSmxSe3
journal, March 2019
- Yue, Changming; Xu, Yuanfeng; Song, Zhida
- Nature Physics, Vol. 15, Issue 6
Pressure effect and superconductivity in the topological insulator
journal, June 2017
- Pisoni, A.; Gaál, R.; Zeugner, A.
- Physical Review B, Vol. 95, Issue 23
Electronic structure, galvanomagnetic and magnetic properties of the bismuth subhalides Bi4I4 and Bi4Br4
journal, March 2007
- Filatova, T. G.; Gurin, P. V.; Kloo, L.
- Journal of Solid State Chemistry, Vol. 180, Issue 3
Wallpaper fermions and the nonsymmorphic Dirac insulator
journal, July 2018
- Wieder, Benjamin J.; Bradlyn, Barry; Wang, Zhijun
- Science, Vol. 361, Issue 6399
Spin polarization of conduction electrons induced by electric current in two-dimensional asymmetric electron systems
journal, January 1990
- Edelstein, V. M.
- Solid State Communications, Vol. 73, Issue 3
Surface states of ternary semiconductor alloys: Effect of alloy fluctuations in one-dimensional models with realistic atoms
journal, April 1985
- Bryant, Garnett W.
- Physical Review B, Vol. 31, Issue 8
Observation of Van Hove singularities in twisted graphene layers
journal, November 2009
- Li, Guohong; Luican, A.; Lopes dos Santos, J. M. B.
- Nature Physics, Vol. 6, Issue 2
Maximally localized Wannier functions for entangled energy bands
journal, December 2001
- Souza, Ivo; Marzari, Nicola; Vanderbilt, David
- Physical Review B, Vol. 65, Issue 3
Intraband and interband spin-orbit torques in noncentrosymmetric ferromagnets
journal, April 2015
- Li, Hang; Gao, H.; Zârbo, Liviu P.
- Physical Review B, Vol. 91, Issue 13