This title appears in the Scientific Report :
2022
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevMaterials.6.034204 in citations.
Please use the identifier: http://hdl.handle.net/2128/31044 in citations.
Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments
Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments
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 Bi4T...
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Personal Name(s): | Nabok, Dmytro |
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Tas, Murat / Kusaka, Shotaro / Durgun, Engin / Friedrich, Christoph / Bihlmayer, Gustav / Blügel, Stefan / Hirahara, Toru / Aguilera, Irene (Corresponding author) | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Jülich Supercomputing Center; JSC JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical review materials, 6 (2022) 3, S. 034204 |
Imprint: |
College Park, MD
APS
2022
|
DOI: |
10.1103/PhysRevMaterials.6.034204 |
Document Type: |
Journal Article |
Research Program: |
Topological Matter |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/31044 in citations.
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. |