Journal Article

FZJ-2022-01930

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments

Nabok, D.FZJ* ; Tas, M. ; Kusaka, S. ; Durgun, E. ; Friedrich, C.FZJ* ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ* ; Hirahara, T. ; Aguilera, I. (Corresponding author)

2022
APS College Park, MD

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Please use a persistent id in citations: http://hdl.handle.net/2128/31044  doi:10.1103/PhysRevMaterials.6.034204

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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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)
5. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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