We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi2Se3 and Bi2Te3 using ab initio density functional methods, and systematically compare the results of different methods of including van der Waals (vdW) interactions. We show that the methods utilizing semi-empirical energy corrections yield accurate descriptions of these materials, with the most precise results obtained by properly accounting for the long-range tail of the vdW interactions. The bulk lattice constants, distances between quintuple layers and the Dirac velocity of the topological surface states (TSS) are all in excellent agreement with experiment. In Bi2Te3, hexagonal warping of the energy dispersion leads to complex spin textures of the TSS at moderate energies, while in Bi2Se3 these states remain almost perfectly helical away from the Dirac point, showing appreciable signs of hexagonal warping at much higher energies, above the minimum of the bulk conduction band. Our results establish a framework for unified and systematic self-consistent first principles calculations of topological insulators in bulk, slab and interface geometries, and provides the necessary first step toward ab initio modeling of topological heterostructures.
Publication Source (Journal or Book title)
Journal of Physics Condensed Matter
Shirali, K., Shelton, W., & Vekhter, I. (2021). Importance of van der Waals interactions for ab initio studies of topological insulators. Journal of Physics Condensed Matter, 33 (3) https://doi.org/10.1088/1361-648X/abbdbc