Importance of van der Waals interactions for ab initio studies of topological insulators

Abstract

We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi${}_2$Se${}_3$ and Bi${}_2$Te${}_3$ 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 Bi${}_2$Te${}_3$, hexagonal warping of the energy dispersion leads to complex spin textures of the TSS at moderate energies, while in Bi${}_2$Se${}_3$ 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 towards ab initio modeling of topological heterostructures.

arXiv comment26 pages, 7 figures. This is the Accepted Manuscript version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://dx.doi.org/10.1088/1361-648X/abbdbc

References in corpus (31)

• Topological Insulators
• Topological insulators and superconductors
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• A Higher-Accuracy van der Waals Density Functional
• First observation of Spin-Momentum Helical Locking in Bi2Se3 and Bi2Te3, demonstration of Topological-Order at 300K and a realization of topological-transport-regime
• Crossover of Three-Dimensional Topological Insulator of Bi2Se3 to the Two-Dimensional Limit
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Long-range correlation energy calculated from coupled atomic response functions
• Gate-Voltage Control of Chemical Potential and Weak Anti-localization in Bismuth Selenide
• SCAN+rVV10: A promising van der Waals density functional
• Spin Polarization and Transport of Surface States in the Topological Insulators Bi2Se3 and Bi2Te3 from First Principles
• Bulk Fermi surface coexistence with Dirac surface state in Bi${}_2$Se${}_3$: a comparison of photoemission and Shubnikov-de Haas measurements
• CO Oxidation Facilitated by Robust Surface States on Au-Covered Topological Insulators
• Surface States of Topological Insulators
• First Principles Investigations of the Atomic, Electronic, and Thermoelectric Properties of Equilibrium and Strained Bi2Se3 & Bi2Te3, with van der Waals Interactions
• Evidence for a direct band gap in the topological insulator Bi2Se3 from theory and experiment
• Quasiparticle Effects in the Bulk and Surface-State Bands of Bi2Se3 and Bi2Te3 Topological Insulators
• Strain engineering Dirac surface states in heteroepitaxial topological crystalline insulator thin films
• Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties of Bi2Te3
• Band structure and spin texture of Bi${}_2$Se${}_3$/3d ferromagnetic metal interface
• Relationship between Fermi-Surface Warping and Out-of-Plane Spin Polarization in Topological Insulators: a View from Spin-Resolved ARPES
• Bulk Band Structure of Bi${}_2$Te${}_3$
• Structural and electronic properties of highly doped topological insulator Bi2Se3 crystals
• Strain Effects in Topological Insulators: Topological Order and the Emergence of Switchable Topological Interface States in Sb${}_2$Te${}_3$/Bi${}_2$Te${}_3$ Heterojunctions
• Characterizing the Structure of Topological Insulator Thin Films
• Band engineering of Dirac surface states in topological insulators-based van der Waals heterostructures
• The rhombohedral Sb2Se3 is also an intrinsic topological insulator
• Quantum Hall Edge States in Topological Insulator Nanoribbons
• First Principles Modeling of Topological Insulators: Structural Optimization and Exchange Correlation Functionals
• Interface symmetry and spin control in topological insulator-semiconductor heterostructures
• Lattice-matched heterojunctions between topological and normal insulators: A first-principles study

Cited by in corpus (5)

• Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids
• Partial Charge Transfer and Absence of Induced Magnetization in EuS(111)/Bi${}_2$Se${}_3$ Heterostructures
• Revisiting magnetic exchange interactions in transition metal doped Bi${}_2$Se${}_3$ using DFT+MFT
• Inter-quintuple layer coupling and topological phase transitions in the chalcogenide topological insulators
• Particle-hole asymmetry and quantum confinement effects on the magneto-optical response of topological insulator thin-films