Bulk and surface electronic structure of Bi${}_4$Te${}_3$ from $GW$ calculations and photoemission experiments

Abstract

We present a combined theoretical and experimental study of the electronic structure of stoichiometric Bi${}_4$Te${}_3$, a natural superlattice of alternating Bi${}_2$Te${}_3$ quintuple layers and Bi bilayers. In contrast to the related semiconducting compounds Bi${}_2$Te${}_3$ and Bi${}_1$Te${}_1$, density functional theory predicts Bi${}_4$Te${}_3$ to be a semimetal. In this work, we compute the quasiparticle electronic structure of Bi${}_4$Te${}_3$ 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, Bi${}_4$Te${}_3$ is classified as a dual topological insulator with bulk topological invariants ${\mathbb{Z}}_2$ (1;111) and magnetic mirror Chern number $n_M=1$. The bulk $GW$ results are used to build a Wannier-functions 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 Bi${}_4$Te${}_3$.

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Cited by in corpus (3)

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• In-situ topotactic chemical reaction for spectroscopies
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals