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Functionalized bismuth films: Giant gap quantum spin Hall and valley-polarized quantum anomalous Hall states

Niu, Chengwang and Bihlmayer, Gustav and Zhang, Hongbin and Wortmann, Daniel and Blügel, Stefan and Mokrousov, Yuriy (2015):
Functionalized bismuth films: Giant gap quantum spin Hall and valley-polarized quantum anomalous Hall states.
91, In: Physical Review B, (4), APS Publications, pp. 041303, ISSN 1098-0121, [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.91.041303],
[Article]

Abstract

The search for new large band gap quantum spin Hall (QSH) and quantum anomalous Hall (QAH) insulators is critical for their realistic applications at room temperature. Here we predict, based on first-principles calculations, that the band gap of QSH and QAH states can be as large as 1.01 and 0.35 eV in an H-decorated Bi(111) film. The origin of this giant band gap lies in both the large spin-orbit interaction of Bi and the H-mediated exceptional electronic and structural properties. Moreover, we find that the QAH state also possesses the properties of a quantum valley Hall state, thus intrinsically realizing the so-called valley-polarized QAH effect. We further investigate the possibility of large gap QSH and QAH states in an H-decorated Bi((1) over bar 10) film and X-decorated (X = F, Cl, Br, and I) Bi(111) films.

Item Type: Article
Erschienen: 2015
Creators: Niu, Chengwang and Bihlmayer, Gustav and Zhang, Hongbin and Wortmann, Daniel and Blügel, Stefan and Mokrousov, Yuriy
Title: Functionalized bismuth films: Giant gap quantum spin Hall and valley-polarized quantum anomalous Hall states
Language: English
Abstract:

The search for new large band gap quantum spin Hall (QSH) and quantum anomalous Hall (QAH) insulators is critical for their realistic applications at room temperature. Here we predict, based on first-principles calculations, that the band gap of QSH and QAH states can be as large as 1.01 and 0.35 eV in an H-decorated Bi(111) film. The origin of this giant band gap lies in both the large spin-orbit interaction of Bi and the H-mediated exceptional electronic and structural properties. Moreover, we find that the QAH state also possesses the properties of a quantum valley Hall state, thus intrinsically realizing the so-called valley-polarized QAH effect. We further investigate the possibility of large gap QSH and QAH states in an H-decorated Bi((1) over bar 10) film and X-decorated (X = F, Cl, Br, and I) Bi(111) films.

Journal or Publication Title: Physical Review B
Volume: 91
Number: 4
Publisher: APS Publications
Uncontrolled Keywords: SINGLE DIRAC CONE, TOPOLOGICAL INSULATORS, SURFACE, WELLS, PHASE
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 02 Jul 2015 08:14
Official URL: http://dx.doi.org/10.1103/PhysRevB.91.041303
Identification Number: doi:10.1103/PhysRevB.91.041303
Funders: This work was supported by the Priority Program 1666 of the German Research Foundation (DFG) and Project No. VH-NG-513 of the Helmholtz Association (HGF).
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