Ab initio electronic structure of thallium-based topological insulators

Eremeev, S. V.; Menshikova, T. V.; Chulkov, E. V.; Bihlmayer, G.; Ernst, A.; Henk, J.; Vergniory, M.; Koroteev, Yu. M.

doi:10.1103/PhysRevB.83.205129

Journal Article

Ab initio electronic structure of thallium-based topological insulators

Eremeev, S. V. ; Bihlmayer, G.FZJ* ; Vergniory, M. ; Koroteev, Y. M. ; Menshikova, T. V. ; Henk, J. ; Ernst, A. ; Chulkov, E. V.

2011
APS College Park, Md.

Physical review / B 83(20), 205129 (2011) [10.1103/PhysRevB.83.205129]

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Please use a persistent id in citations: http://hdl.handle.net/2128/10900 doi:10.1103/PhysRevB.83.205129

Abstract: We analyze the crystal and electronic structures of T1-based strong topological insulators T1SbTe(2), T1SbSe(2), T1BiTe(2), and T1BiSe(2) by using first-principles calculation results. The topological nature of these materials is characterized by a single Dirac cone at the Gamma point. Aside from the latter robust surface state (SS), we find trivial SSs at (around) the Fermi level for large momenta as well as deep trivial SSs at (around) Gamma. The calculated energy cuts show an isotropic shape of the Dirac cone and a simple spin structure of the cone. The strong dependence of electronic structure on both optimization of the chalcogenide atom position in bulk and surface relaxations, as well as the slow convergence of the Dirac cone with respect to the film thickness, are discussed. The situation in the thallides is contrasted with results for isostructural indium compounds InBiTe2 and InSbTe2, the latter not being topological insulators.

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Physics, Condensed Matter

Note: We gratefully acknowledge partial support by the Department of Education of the Basque Country Government, the University of the Basque Country (Project No. GV-UPV/EHU, Grant No. IT-366-07), Ministerio de Ciencia e Inovacion (Grant No. FIS2010-19609-C02-00), and the SPP 1386 Nanostrukturierte Thermoelektrika. Calculations were partly performed on SKIF-Cyberia supercomputer of Tomsk State University and Arina supercomputer of the Basque Country University. We thank S. Blugel, P. M. Echenique, A. Kimura, E. E. Krasovskii, and V. M. Kuznetsov for enjoyable discussions. We also thank I. V. Maznichenko for his assistance in preparation of some figures and important discussions.

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