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Pressure effects on crystal and electronic structure of bismuth tellurohalides

Rusinov, I. P.; Menshchikova, T. V.; Sklyadneva, I. Yu 1; Heid, R. 1; Bohnen, K.-P. 1; Chulkov, E. V.
1 Institut für Festkörperphysik (IFP), Karlsruher Institut für Technologie (KIT)


Westudy the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized through the formation of an intermediate phase, a Weyl semimetal, that leads to modification of surface state dispersions. In the topologically trivial phase, the
surface states exhibit a Bychkov–Rashba type dispersion. The Weyl semimetal phase exists in a narrow pressure interval of 0.2 GPa. After the Weyl semimetal–TI transition occurs, the surface electronic structure is characterized by gapless states with linear dispersion. The peculiarities of the surface states modification under pressure depend on the band-bending effect.Wehave also calculated the frequencies of Raman active modes for BiTeI in the proposed high-pressure crystal phases in order to compare them with available experimental data. Unlike BiTeI, in BiTeBr and BiTeCl the topological phase transition does not occur. In BiTeBr, the crystal structure changes with pressure but the phase remains a trivial one. However, the transition appears to be possible if the low-pressure crystal structure is retained. ... mehr

Volltext §
DOI: 10.5445/IR/1000064053
DOI: 10.1088/1367-2630/18/11/113003
Zitationen: 28
Web of Science
Zitationen: 27
Zitationen: 28
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Festkörperphysik (IFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2016
Sprache Englisch
Identifikator ISSN: 1367-2630
KITopen-ID: 1000064053
HGF-Programm 43.21.01 (POF III, LK 01) Quantum Correlations in Condensed Matter
Erschienen in New journal of physics
Verlag Institute of Physics Publishing Ltd (IOP Publishing Ltd)
Band 18
Heft 11
Seiten 113003
Nachgewiesen in Web of Science
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