First-principles studies of the three-dimensional strong topological insulators Bi2Te3, Bi2Se3and Sb2Te3

Zhang, Wei; Yu, Rui; Zhang, Haijun; Dai, Xi; Fang, Zhong

doi:10.1088/1367-2630/12/6/065013

Cited by 427 publications

(412 citation statements)

References 39 publications

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“…We apply our method to these systems. The evolution patterns for the 1QL and 2QL Bi 2 Te 3 slabs are obtained using the tight binding Hamiltonian developed in references 48,49 and the results are summarized in Fig.5. In the 1QL slab system (Fig.5(A)), the evolution pattern appears in a trivial manner while that of the 2QL slab system is non-trivial (Fig.5(B)).…”

Section: Bi2te3 Slab Systemmentioning

confidence: 99%

Equivalent expression ofZ2topological invariant for band insulators using the non-Abelian Berry connection

et al. 2011

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We introduce a new expression for the Z2 topological invariant of band insulators using nonAbelian Berry's connection. Our expression can identify the topological nature of a general band insulator without any of the gauge fixing problems that plague the concrete implementation of previous invariants. The new expression can be derived from the "partner switching" of the Wannier function center during time reversal pumping and is thus equivalent to the Z2 topological invariant proposed by Kane and Mele. Using the new expression, we have recalculated the Z2 topological index for several topological insulator material systems and obtained consistent results with the previous studies.

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Section: Bi2te3 Slab Systemmentioning

confidence: 99%

Equivalent expression ofZ2topological invariant for band insulators using the non-Abelian Berry connection

et al. 2011

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“…Our firstprinciples calculations were performed under the local-density approximation within the density functional theory framework using the ABINIT program [18]. The lattice constants are adopted from a previous study [19].…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Topological limit of ultrathin quasi-free-standing Bi2Te3films grown on Si(111)

et al. 2012

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A fundamental issue for ultrathin topological films is the thickness limit below which the topological surface states become impacted by interfacial interaction. We show that for Bi 2 Te 3 grown on Si(111) this limit is 4 quintuple layers based on angle-resolved photoemission measurements, using optimized photon energies and polarizations, of the Dirac cone warping and interaction-induced gap as a function of film thickness. The results are close to theoretical predictions for freestanding films. Evidence is presented to show why the substrate-film interaction is actually weak.

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“…5,12 Very recently, it was also shown that some layered ternary compounds with tetradymitelike crystal structure such as PbBi 4 In this paper, we present detailed ab initio calculation results for this family of topological insulators, namely, narrow-gap Tl-based ternary compounds TlBiTe 2 , TlBiSe 2 , TlSbTe 2 , and TlSbSe 2 . In contrast to the aforementioned A 2 B 3 compounds, where A is one of Bi or Sb and B can be a chalcogenide such as Te or Se, the TlAB 2 compounds are not characterized by a layerlike structure and the three-dimensional bonding leads to distinctly different properties of the surface states arising in these materials.…”

Section: Introductionmentioning

confidence: 98%

“…Recently, it was shown both experimentally [6][7][8][9] and theoretically 4,5,[10][11][12] that binary layered semiconductor compounds Bi 2 Te 3 , Bi 2 Se 3 , and Sb 2 Te 3 are three-dimensional (3D) strong topological insulators with the topological SS mostly located in the first five-layer block (quintuple layer) adjacent to the vacuum side. 5,12 Very recently, it was also shown that some layered ternary compounds with tetradymitelike crystal structure such as PbBi 4 In this paper, we present detailed ab initio calculation results for this family of topological insulators, namely, narrow-gap Tl-based ternary compounds TlBiTe 2 , TlBiSe 2 , TlSbTe 2 , and TlSbSe 2 .…”

Section: Introductionmentioning

confidence: 99%

Ab initioelectronic structure of thallium-based topological insulators

et al. 2011

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We analyze the crystal and electronic structures of Tl-based strong topological insulators TlSbTe 2 , TlSbSe 2 , TlBiTe 2 , and TlBiSe 2 by using first-principles calculation results. The topological nature of these materials is characterized by a single Dirac cone at the 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) . 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 InBiTe 2 and InSbTe 2 , the latter not being topological insulators.

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First-principles studies of the three-dimensional strong topological insulators Bi₂Te₃, Bi₂Se₃and Sb₂Te₃

Cited by 427 publications

References 39 publications

Equivalent expression ofZ2topological invariant for band insulators using the non-Abelian Berry connection

Equivalent expression ofZ2topological invariant for band insulators using the non-Abelian Berry connection

Topological limit of ultrathin quasi-free-standing Bi2Te3films grown on Si(111)

Ab initioelectronic structure of thallium-based topological insulators

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