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Register a new userTight-binding theory of NMR shifts in topological insulators Bi2Se3 and Bi2Te3
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Motivated by recent nuclear magnetic resonance (NMR) experiments, we present a microscopic sp3 tight-binding model calculation of the NMR shifts in bulk Bi2Se3, and Bi2Te3. We compute the contact, dipolar, orbital and core polarization contributions to the carrier-density-dependent part of the NMR shifts in Bi209, Te125 and Se77. The spin-orbit coupling and the layered crystal structure result in a contact Knight shift with strong uniaxial anisotropy. Likewise, because of spin-orbit coupling, dipolar interactions make a significant contribution to the isotropic part of the NMR shift. The contact interaction dominates the isotropic Knight shift in Bi209 NMR, even though the electronic states at the Fermi level have a rather weak s-orbital character. In contrast, the contribution from the contact hyperfine interaction to the NMR shift of Se77 and Te125 is weak compared to the dipolar and orbital shifts therein. In all cases, the orbital shift is at least comparable to the contact and dipolar shifts, while the shift due to core polarization is subdominant (except for Te nuclei located at the inversion centers). By artificially varying the strength of spin-orbit coupling, we evaluate the evolution of the NMR shift across a band inversion but find no clear signature of the topological transition.
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Magnetic interaction with the gapless surface states in topological insulator (TI) has been predicted to give rise to a few exotic quantum phenomena. However, the effective magnetic doping of TI is still challenging in experiment. Using first-principles calculations, the magnetic doping properties (V, Cr, Mn and Fe) in three strong TIs (Bi$_{2}$Se$_{3}$, Bi$_{2}$Te$_{3}$ and Sb$_{2}$Te$_{3}$) are investigated. We find that for all three TIs the cation-site substitutional doping is most energetically favorable with anion-rich environment as the optimal growth condition. Further our results show that under the nominal doping concentration of 4%, Cr and Fe doped Bi$_{2}$Se$_{3}$, Bi$_{2}$Te$_{3}$, and Cr doped Sb$_{2}$Te$_{3}$ remain as insulator, while all TIs doped with V, Mn and Fe doped Sb$_{2}$Te$_{3}$ become metal. We also show that the magnetic interaction of Cr doped Bi$_{2}$Se$_{3}$ tends to be ferromagnetic, while Fe doped Bi$_{2}$Se$_{3}$ is likely to be antiferromagnetic. Finally, we estimate the magnetic coupling and the Curie temperature for the promising ferromagnetic insulator (Cr doped Bi$_{2}$Se$_{3}$) by Monte Carlo simulation. These findings may provide important guidance for the magnetism incorporation in TIs experimentally.
Topological insulators(1-8) are a novel form of matter which features metallic surface states with quasirelativistic dispersion similar to graphene(9). Unlike graphene, the locking of spin and momentum and the protection by time-reversal symmetry(1-8) open up tremendous additional possibilities for external control of transport properties(10-18). Here we show by angle-resolved photoelectron spectroscopy that the topological sur-face states of Bi2Te3 and Bi2Se3 are stable against the deposition of Fe without opening a band gap. This stability extends to low submonolayer coverages meaning that the band gap reported recently(19) for Fe on Bi2Se3 is incorrect as well as to complete monolayers meaning that topological surface states can very well exist at interfaces with ferromagnets in future devices.
We propose a simple and effective approach to construct the empirical tight-binding parameters of ternary alloys in the virtual crystal approximation. This combines a new, compact formulation of the strain parameters and a linear interpolation of the hamiltonians of binary materials strained to the alloy equilibrium lattice parameter. We show that it is possible to obtain a perfect description of the bandgap bowing of ternary alloys in the InGaAsSb family of materials. Furthermore, this approach is in a good agreement with supercell calculations using the same set of parameters. This scheme opens a way for atomistic modeling of alloy-based opto-electronic devices without extensive supercell calculations.
Discoveries of interfacial topological Hall effect (THE) provide an ideal platform for exploring physics arising from the interplay between topology and magnetism. The interfacial topological Hall effect is closely related to the Dzyaloshinskii-Moriya interaction (DMI) at interface and topological spin textures. However, it is difficult to achieve a sizable THE in heterostructures due to the stringent constraints on the constituents of THE heterostructures such as strong spin-orbit coupling (SOC). Here we report the observation of a giant THE signal of 1.39 $muOmegacdot$cm in the van der Waals heterostructures of CrTe2/Bi2Te3 fabricated by molecular beam epitaxy, a prototype of two-dimensional (2D) ferromagnet (FM)/topological insulator (TI). This large magnitude of THE is attributed to an optimized combination of 2D ferromagnetism in CrTe2, strong SOC in Bi2Te3, and an atomically sharp interface. Our work reveals CrTe2/Bi2Te3 as a convenient platform for achieving large interfacial THE in hybrid systems, which could be utilized to develop quantum science and high-density information storage.
We investigate the electrical conductivity and thermoelectric effects in topological crystalline insulators in the presence of short- and long-range impurity interactions. We employ the generalized Boltzmann formalism for anisotropic Fermi surface systems. The conductivity exhibits a local minimum as doping varies owing to the Van Hove singularity in the density of states originated from the saddle point in the surface states band structure. Suppression of the interband scattering of the charge carriers at high-energy Dirac points results in a maximum in the electrical conductivity. Whenever the Fermi level passes an extremum in the conductivity, Seebeck coefficient changes sign. In addition, it is revealed that profound thermoelectric effects can be attained around these extrema points.
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