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@ARTICLE{Eremeev:17796,
author = {Eremeev, S. V. and Bihlmayer, G. and Vergniory, M. and
Koroteev, Yu. M. and Menshikova, T. V. and Henk, J. and
Ernst, A. and Chulkov, E. V.},
title = {{A}b initio electronic structure of thallium-based
topological insulators},
journal = {Physical review / B},
volume = {83},
number = {20},
issn = {1098-0121},
address = {College Park, Md.},
publisher = {APS},
reportid = {PreJuSER-17796},
pages = {205129},
year = {2011},
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.},
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.},
keywords = {J (WoSType)},
cin = {PGI-1 / IAS-1},
ddc = {530},
cid = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
pnm = {Grundlagen für zukünftige Informationstechnologien},
pid = {G:(DE-Juel1)FUEK412},
shelfmark = {Physics, Condensed Matter},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000290943800004},
doi = {10.1103/PhysRevB.83.205129},
url = {https://juser.fz-juelich.de/record/17796},
}