TY  - JOUR
AU  - Nabok, Dmytro
AU  - Tas, Murat
AU  - Kusaka, Shotaro
AU  - Durgun, Engin
AU  - Friedrich, Christoph
AU  - Bihlmayer, Gustav
AU  - Blügel, Stefan
AU  - Hirahara, Toru
AU  - Aguilera, Irene
TI  - Bulk and surface electronic structure of Bi 4 Te 3 from G W calculations and photoemission experiments
JO  - Physical review materials
VL  - 6
IS  - 3
SN  - 2475-9953
CY  - College Park, MD
PB  - APS
M1  - FZJ-2022-01930
SP  - 034204
PY  - 2022
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000779841200005
DO  - DOI:10.1103/PhysRevMaterials.6.034204
UR  - https://juser.fz-juelich.de/record/907268
ER  -