Intrinsic Magnetic Topological Insulator State Induced by the Jahn-Teller Effect.

The Jahn-Teller effect is a geometrical distortion which lowers the system symmetry and lifts orbital degeneracy in molecules and solids. It affects a wide range of properties, including magnetic and band structures. In this work we propose a family of Cr-containing intrinsic magnetic topological insulator materials which are subjected to a pseudo-Jahn-Teller effect-CrBi2Se4, CrBi2Te2Se2, and CrBi2Te4. Using first-principles calculations we study their properties and investigate the impact of Jahn-Teller distortions on the electronic and magnetic properties. We show that these distortions can significantly affect magnetic anisotropy energy and band structure. Without the distortions accounted for, all three of the compounds exhibit a semimetallic band structure. The distortions open a band gap, which in the cases of CrBi2Te2Se2 and CrBi2Te4 is inverted. We also investigate the CrBi2Te2Se2 and CrBi2Te4 surface band structure and demonstrate that the surface states have a topological origin.

Disorder-Promoted Splitting in Quasiparticle Interference at Nesting Vectors.

Inelastic interactions of quantum systems with the environment usually wash coherent effects out. In the case of Friedel oscillations, the presence of disorder leads to a fast decay of the oscillation amplitude. Here we show both experimentally and theoretically that in three-dimensional topological insulator Bi2Te3 there is a nesting-induced splitting of coherent scattering vectors which follows a peculiar evolution in energy. The effect becomes experimentally observable when the lifetime of quasiparticles shortens due to disorder. The amplitude of the splitting allows an evaluation of the lifetime of the electrons. A similar phenomenon should be observed in any system with a well-defined scattering vector regardless of its topological properties.

Chemically driven surface effects in polar intermetallic topological insulators A3Bi.

Surface electronic spectra, surface and bulk properties as well as the underlying chemical bonding characteristics in topological insulators with complex bonding patterns are considered for the example of cubic, polar intermetallics KNa2Bi, K3Bi and Rb3Bi (with the general formula A3Bi, A - alkali metal). Chemical bonding in A3Bi has a delocalized, polar character as elucidated by the Bader charge analysis in bulk and at the surface, by real-space bonding indicators and by the maximally localized-Wannier-function technique. We underpin emergent surface features in the electronic spectra that are driven by chemical bonding. The organization of these trivial and topological surface states is juxtaposed with the trends in the Bader charges at the surface and surface contributions to the on-site matrix elements of the ab initio Hamiltonian in the localized basis. The surface states are essentially affected by a large positive or negative on-site contribution induced near the vacuum boundary, where the sign of the contribution depends on the surface termination. Based on our findings, the experimentally observed surface features in the related Na3Bi compound can be correctly interpreted. The listed aspects distinguish the title compounds from the HgX (X - chalcogen) series with the same fingerprint bulk-band dispersion near the Fermi level and similar symmetries, but with covalent bonding character. Surface effects investigated for A3Bi also can be expected for a wide range of compounds of various topological classes with a similar bonding type, and will define their surface reactivity.

Mirror-symmetry protected non-TRIM surface state in the weak topological insulator Bi2TeI.

Strong topological insulators (TIs) support topological surfaces states on any crystal surface. In contrast, a weak, time-reversal-symmetry-driven TI with at least one non-zero v1, v2, v3 ℤ2 index should host spin-locked topological surface states on the surfaces that are not parallel to the crystal plane with Miller indices (v1 v2 v3). On the other hand, mirror symmetry can protect an even number of topological states on the surfaces that are perpendicular to a mirror plane. Various symmetries in a bulk material with a band inversion can independently preordain distinct crystal planes for realization of topological states. Here we demonstrate the first instance of coexistence of both phenomena in the weak 3D TI Bi2TeI which (v1 v2 v3) surface hosts a gapless spin-split surface state protected by the crystal mirror-symmetry. The observed topological state has an even number of crossing points in (r-M)the directions of the 2D Brillouin zone due to a non-TRIM bulk-band inversion. Our findings shed light on hitherto uncharted features of the electronic structure of weak topological insulators and open up new vistas for applications of these materials in spintronics.

Modelling near-surface bound electron states in a 3D topological insulator: analytical and numerical approaches.

We apply both analytical and ab-initio methods to explore heterostructures composed of a 3D topological insulator (3D TI) and an ultrathin normal insulator (NI) overlayer as a proving ground for the principles of topological phase engineering. Using the continual model of a semi-infinite 3D TI we study the surface potential (SP) effect caused by an attached ultrathin layer of 3D NI on the formation of topological bound states at the interface. The results reveal that the spatial profile and spectrum of these near-surface states strongly depend on both the sign and the strength of the SP. Using ab-initio band structure calculations to take the specificity of the materials into account, we investigate the NI/TI heterostructures formed by a single tetradymite-type quintuple or septuple layer block and the 3D TI substrate. The analytical continuum theory results relate the near-surface state evolution with the SP variation and are in good qualitative agreement with those obtained from density-functional theory (DFT) calculations. We also predict the appearance of the quasi-topological bound state on the 3D NI surface caused by a local band gap inversion induced by an overlayer.

Tuning the Dirac point position in Bi(2)Se(3)(0001) via surface carbon doping.

Angular resolved photoemission spectroscopy in combination with ab initio calculations show that trace amounts of carbon doping of the Bi_{2}Se_{3} surface allows the controlled shift of the Dirac point within the bulk band gap. In contrast to expectation, no Rashba-split two-dimensional electron gas states appear. This unique electronic modification is related to surface structural modification characterized by an expansion of the top Se-Bi spacing of ≈11% as evidenced by surface x-ray diffraction. Our results provide new ways to tune the surface band structure of topological insulators.

Band structure engineering in topological insulator based heterostructures.

The ability to engineer an electronic band structure of topological insulators would allow the production of topological materials with tailor-made properties. Using ab initio calculations, we show a promising way to control the conducting surface state in topological insulator based heterostructures representing an insulator ultrathin films on the topological insulator substrates. Because of a specific relation between work functions and band gaps of the topological insulator substrate and the insulator ultrathin film overlayer, a sizable shift of the Dirac point occurs resulting in a significant increase in the number of the topological surface state charge carriers as compared to that of the substrate itself. Such an effect can also be realized by applying the external electric field that allows a gradual tuning of the topological surface state. A simultaneous use of both approaches makes it possible to obtain a topological insulator based heterostructure with a highly tunable topological surface state.

Topological surface states with persistent high spin polarization across the Dirac point in Bi2Te2Se and Bi2Se2Te.

Helical spin textures with marked spin polarizations of topological surface states have been unveiled for the first time by state-of-the-art spin- and angle-resolved photoemission spectroscopy for two promising topological insulators, Bi(2)Te(2)Se and Bi(2)Se(2)Te. Their highly spin-polarized natures are found to be persistent across the Dirac point in both compounds. This novel finding paves a pathway to extending the utilization of topological surface states of these compounds for future spintronic applications.