Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments

Dmitrii Nabok, Murat Tas, Shotaro Kusaka, Engin Durgun, Christoph Friedrich, Gustav Bihlmayer, Stefan Blügel, Toru Hirahara, and Irene Aguilera
Phys. Rev. Materials 6, 034204 – Published 23 March 2022
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Abstract

We present a combined theoretical and experimental study of the electronic structure of stoichiometric Bi4Te3, a natural superlattice of alternating Bi2Te3 quintuple layers and Bi bilayers. In contrast to the related semiconducting compounds Bi2Te3 and Bi1Te1, density functional theory predicts Bi4Te3 is a semimetal. In this work, we compute the quasiparticle electronic structure of Bi4Te3 in the framework of the GW approximation within many-body perturbation theory. The quasiparticle corrections are found to modify the dispersion of the valence and conduction bands in the vicinity of the Fermi energy, leading to the opening of a small indirect band gap. Based on the analysis of the eigenstates, Bi4Te3 is classified as a dual topological insulator with bulk topological invariants Z2 (1;111) and magnetic mirror Chern number nM=1. The bulk GW results are used to build a Wannier-function-based tight-binding Hamiltonian that is further applied to study the electronic properties of the (111) surface. The comparison with our angle-resolved photoemission measurements shows excellent agreement between the computed and measured surface states and indicates the dual topological nature of Bi4Te3.

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  • Received 12 November 2021
  • Revised 9 February 2022
  • Accepted 1 March 2022

DOI:https://doi.org/10.1103/PhysRevMaterials.6.034204

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Dmitrii Nabok1, Murat Tas2, Shotaro Kusaka3, Engin Durgun4, Christoph Friedrich1, Gustav Bihlmayer1, Stefan Blügel1, Toru Hirahara3, and Irene Aguilera1,*

  • 1Peter Grünberg Institut and Institut for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich and JARA, Germany
  • 2Department of Physics, Gebze Technical University, Kocaeli 41400, Turkey
  • 3Department of Physics, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8551, Japan
  • 4UNAM–National Nanotechnology Research Center and Institute of Materials Science and Nanotechnology, Bilkent University, Ankara 06800, Turkey

  • *Present address: Institute of Physics, University of Amsterdam, 1012 WX Amsterdam, Netherlands. i.g.aguilerabonet@uva.nl

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Issue

Vol. 6, Iss. 3 — March 2022

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