Two-dimensional topological crystalline quantum spin Hall effect in transition metal intercalated compounds

Zhou, Jian; Jena, Puru

doi:10.1103/physrevb.95.081102

Title: Two-dimensional topological crystalline quantum spin Hall effect in transition metal intercalated compounds

Journal Article · Wed Feb 01 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.95.081102· OSTI ID:1535857

Zhou, Jian ^[1]; Jena, Puru ^[1]

Virginia Commonwealth Univ., Richmond, VA (United States)

While most of the two-dimensional (2D) topological crystalline insulators (TCIs) belong to group IV-VI narrow-band-gap semiconductors in a square lattice, in the present work we predict a TCI family based on transition metal intercalated compounds in a hexagonal lattice. First-principles calculations combined with a substrate-fixed globally optimal structural search technique show that a layer of Os prefers a uniform distribution between two graphene sheets. Band dispersion calculations reveal a Dirac point and a Dirac nodal ring near the Fermi level. The Dirac point is ascribed to the hybridization of e₂ and e₂* orbitals, and the Dirac ring is formed due to dispersion of s and e₁* orbitals. Upon inclusion of spin-orbit coupling, these Dirac states open topologically nontrivial local band gaps, which are characterized by nonzero mirror Chern numbers. The quantum spin Hall effect is also observed by integrating the spin Berry curvature in the Brillouin zone. In contrast to the 2D group IV-VI TCIs whose band inversions at X and Y points are “locked” by C₄ rotation symmetry, here the relative energy of two local band gaps can be manipulated by in-plane biaxial strains. Some other similar intercalation compounds are also shown to be topologically nontrivial. Our work extends the 2D TCI family into a hexagonal lattice composed of transition metals.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States); Univ. of California, Oakland, CA (United States)

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

Grant/Contract Number:: FG02-96ER45579; AC02-05CH11231

OSTI ID:: 1535857

Alternate ID(s):: OSTI ID: 1342444

Journal Information:: Physical Review B, Vol. 95, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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References (39)

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 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
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
Quantum spin Hall effect in IV-VI topological crystalline insulators Safaei, S.; Galicka, M.; Kacman, P. New Journal of Physics, Vol. 17, Issue 6 https://doi.org/10.1088/1367-2630/17/6/063041	journal	June 2015
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
A simple measure of electron localization in atomic and molecular systems Becke, A. D.; Edgecombe, K. E. The Journal of Chemical Physics, Vol. 92, Issue 9 https://doi.org/10.1063/1.458517	journal	May 1990
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
Prediction of Two-Dimensional Topological Crystalline Insulator in PbSe Monolayer Wrasse, Ernesto O.; Schmidt, Tome M. Nano Letters, Vol. 14, Issue 10 https://doi.org/10.1021/nl502481f	journal	September 2014
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Rocksalt SnS and SnSe: Native topological crystalline insulators Sun, Yan; Zhong, Zhicheng; Shirakawa, Tomonori Physical Review B, Vol. 88, Issue 23 https://doi.org/10.1103/PhysRevB.88.235122	journal	December 2013
Self-assembled ultrathin nanotubes on diamond (100) surface Lu, Shaohua; Wang, Yanchao; Liu, Hanyu Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4666	journal	April 2014
Molecular Beam Epitaxy-Grown SnSe in the Rock-Salt Structure: An Artificial Topological Crystalline Insulator Material Wang, Zhenyu; Wang, Jianfeng; Zang, Yunyi Advanced Materials, Vol. 27, Issue 28 https://doi.org/10.1002/adma.201501676	journal	June 2015
Structure Prediction of Atoms Adsorbed on Two-Dimensional Layer Materials: Method and Applications Gao, Bo; Shao, Xuecheng; Lv, Jian The Journal of Physical Chemistry C, Vol. 119, Issue 34 https://doi.org/10.1021/acs.jpcc.5b05035	journal	August 2015
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
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
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Electrically tunable quantum spin Hall state in topological crystalline insulator thin films Liu, Junwei; Fu, Liang Physical Review B, Vol. 91, Issue 8 https://doi.org/10.1103/PhysRevB.91.081407	journal	February 2015
Dual Topological Character of Chalcogenides: Theory for ${Bi}_{2} {Te}_{3}$ Rauch, Tomáš; Flieger, Markus; Henk, Jürgen Physical Review Letters, Vol. 112, Issue 1 https://doi.org/10.1103/PhysRevLett.112.016802	journal	January 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
Crystal Field Effect Induced Topological Crystalline Insulators In Monolayer IV–VI Semiconductors Liu, Junwei; Qian, Xiaofeng; Fu, Liang Nano Letters, Vol. 15, Issue 4 https://doi.org/10.1021/acs.nanolett.5b00308	journal	March 2015
Topological Crystalline Insulators Fu, Liang Physical Review Letters, Vol. 106, Issue 10 https://doi.org/10.1103/PhysRevLett.106.106802	journal	March 2011
Crystal structure prediction via particle-swarm optimization Wang, Yanchao; Lv, Jian; Zhu, Li Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094116	journal	September 2010
First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe Yao, Yugui; Kleinman, Leonard; MacDonald, A. H. Physical Review Letters, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevLett.92.037204	journal	January 2004
Electron Localization in Solid-State Structures of the Elements: the Diamond Structure Savin, Andreas; Jepsen, Ove; Flad, Jürgen Angewandte Chemie International Edition in English, Vol. 31, Issue 2 https://doi.org/10.1002/anie.199201871	journal	February 1992
Dirac Fermions in Strongly Bound Graphene Systems Li, Yuanchang; Chen, Pengcheng; Zhou, Gang Physical Review Letters, Vol. 109, Issue 20 https://doi.org/10.1103/PhysRevLett.109.206802	journal	November 2012
Sign Changes of Intrinsic Spin Hall Effect in Semiconductors and Simple Metals: First-Principles Calculations Yao, Y.; Fang, Z. Physical Review Letters, Vol. 95, Issue 15 https://doi.org/10.1103/PhysRevLett.95.156601	journal	October 2005
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
Self-assembly of metal atoms (Na, K, Ca) on graphene Zhou, Jian; Zhang, Shunhong; Wang, Qian Nanoscale, Vol. 7, Issue 6 https://doi.org/10.1039/C4NR05990E	journal	January 2015
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Spin-filtered edge states with an electrically tunable gap in a two-dimensional topological crystalline insulator Liu, Junwei; Hsieh, Timothy H.; Wei, Peng Nature Materials, Vol. 13, Issue 2 https://doi.org/10.1038/nmat3828	journal	December 2013
Topological states of non-Dirac electrons on a triangular lattice Liang, Qi-Feng; Yu, Rui; Zhou, Jian Physical Review B, Vol. 93, Issue 3 https://doi.org/10.1103/PhysRevB.93.035135	journal	January 2016
Layered Topological Crystalline Insulators Kim, Youngkuk; Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 115, Issue 8 https://doi.org/10.1103/PhysRevLett.115.086802	journal	August 2015
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
Prediction of a Dirac state in monolayer ${TiB}_{2}$ Zhang, L. Z.; Wang, Z. F.; Du, S. X. Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.161402	journal	October 2014
Tailoring Li adsorption on graphene Zhou, Jian; Sun, Qiang; Wang, Qian Physical Review B, Vol. 90, Issue 20 https://doi.org/10.1103/PhysRevB.90.205427	journal	November 2014
First-principles calculations of a robust two-dimensional boron honeycomb sandwiching a triangular molybdenum layer Xie, Sheng-Yi; Li, Xian-Bin; Tian, Wei Quan Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035447	journal	July 2014
Integrating superconducting phase and topological crystalline quantum spin Hall effect in hafnium intercalated gallium film Zhou, Jian; Zhang, Shunhong; Wang, Qian Applied Physics Letters, Vol. 108, Issue 25 https://doi.org/10.1063/1.4954672	journal	June 2016
Topological crystalline insulator and quantum anomalous Hall states in IV-VI-based monolayers and their quantum wells Niu, Chengwang; Buhl, Patrick M.; Bihlmayer, Gustav Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/PhysRevB.91.201401	journal	May 2015

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Entanglement entropy and entanglement spectrum of Bi _{1− x} Sb _x (1 1 1) bilayers Brzezińska, Marta; Bieniek, Maciej; Woźniak, Tomasz Journal of Physics: Condensed Matter, Vol. 30, Issue 12 https://doi.org/10.1088/1361-648x/aaaf54	journal	February 2018
Entanglement entropy and entanglement spectrum of Bi$_{1-x}$Sb$_{x}$ (111) bilayers Brzezińska, M.; Bieniek, M.; Woźniak, T. arXiv https://doi.org/10.48550/arxiv.1709.03935	text	January 2017

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