Probing the wavefunction of the surface states in Bi${}_2$Se${}_3$ topological insulator: a realistic tight-binding approach

Abstract

We report on microscopic tight-binding modeling of surface states in Bi${}_2$Se${}_3$ three-dimensional topological insulator, based on a sp${}^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of spin-orbit interaction on the electronic structure of the bulk and of a slab with finite thickness is investigated. In particular, a phenomenological criterion of band inversion is formulated for both bulk and slab, based on the calculated atomic- and orbital-projections of the wavefunctions, associated with valence and conduction band extrema at the center of the Brillouin zone. We carry out a thorough analysis of the calculated bandstructures of slabs with varying thickness, where surface states are identified using a quantitative criterion according to their spatial distribution. The thickness-dependent energy gap, attributed to inter-surface interaction, and the emergence of gapless surface states for slabs above a critical thickness are investigated. We map out the transition to the infinite-thickness limit by calculating explicitly the modifications in the spatial distribution and spin-character of the surface states wavefunction with increasing the slab thickness. Our numerical analysis shows that the system must be approximately forty quintuple-layers thick to exhibit completely decoupled surface states, localized on the opposite surfaces. These results have implications on the effect of external perturbations on the surface states near the Dirac point.

11 pages, 11 figures

References in corpus (24)

• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• Non-Abelian Anyons and Topological Quantum Computation
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Topological Insulators with Inversion Symmetry
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• A topological Dirac insulator in a quantum spin Hall phase : Experimental observation of first strong topological insulator
• Spintronics and Pseudospintronics in Graphene and Topological Insulators
• Topological Surface States Protected From Backscattering by Chiral Spin Texture
• Three dimensional topological invariants for time reversal invariant Hamiltonians and the three dimensional quantum spin Hall effect
• Time Reversal Polarization and a Z_2 Adiabatic Spin Pump
• Surface States of the Topological Insulator Bi_{1-x}Sb_x
• The development of ferromagnetism in the doped topological insulator Bi2-xMnxTe3
• First Principles Studies on 3-Dimentional Strong Topological Insulators: Bi2Te3, Bi2Se3 and Sb2Te3
• Atom-by-Atom Substitution of Mn in GaAs and Visualization of their Hole-Mediated Interactions
• Plasmonics in Dirac systems: from graphene to topological insulators
• Emergent quantum confinement at topological insulator surfaces
• Momentum-Resolved Landau-Level Spectroscopy of Dirac Surface State in Bi2Se3
• Spatial structure of an individual Mn acceptor in GaAs
• Tailoring Magnetic Doping in the Topological Insulator Bi2Se3
• Elemental Topological Insulator with a Tunable Fermi Level: Strained α-Sn on InSb(001)
• Electronic Structures and Surface States of Topological Insulator Bi${}_{1-x}$Sb${}_x$
• Multiband tight-binding model of local magnetism in GaMnAs
• Topological insulator Bi2Se3 thin films as an alternative channel material in MOSFETs
• On the Dichotomy between the Nodal and Antinodal Excitations in High-temperature Superconductors

Cited by in corpus (21)

• Systematics of electronic and magnetic properties in the transition metal doped Sb${}_2$Te${}_3$ quantum anomalous Hall platform
• Tunable Coupling between Surface States of a Three-Dimensional Topological Insulator in the Quantum Hall Regime
• Conditions for fully gapped topological superconductivity in topological insulator nanowires
• Hyperfine coupling and spin polarization in the bulk of the topological insulator Bi${}_2$Se${}_3$
• Quantum Hall Edge States in Topological Insulator Nanoribbons
• Realization of the Chern insulator and Axion insulator phases in antiferromagnetic $MnTe$-$B{i}_2(Se,Te{)}_3$-$MnTe$ heterostructures
• Band bending at the surface of Bi${}_2$Se${}_3$ studied from first principles
• Tight-binding theory of NMR shifts in topological insulators Bi2Se3 and Bi2Te3
• Non-local sidewall response and deviation from exact quantization of the topological magnetoelectric effect in axion-insulator thin films
• Thin films of a three-dimensional topological insulator in a strong magnetic field: a microscopic study
• Influence of local symmetry on lattice dynamics coupled to topological surface states
• Emergent Momentum-Space Skyrmion Texture on the Surface of Topological Insulators
• Interplay between Mn-acceptor state and Dirac surface states in Mn-doped Bi${}_2$Se${}_3$ topological insulator
• Interplay between spin-orbit coupling and crystal-field effect in topological insulators
• Transport in a thin topological insulator with potential and magnetic barriers
• Dirac node engineering and flat bands in doped Dirac materials
• Interplay between Topological States and Rashba States as Manifested on Surface Steps at Room Temperature
• Non-linear hybrid surface-defect states in defective Bi${}_2$Se${}_3$
• Chiral edge transport along domain walls in magnetic topological insulator nanoribbons
• Reconstructing the wavefunction of magnetic topological insulators MnBi2Te4 and MnBi4Te7 using spin-resolved photoemission
• Impurity-potential-induced gap at the Dirac point of topological insulators with in-plane magnetization