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DFT-Based Engineering of Dirac Surface Energy in Topological-Insulator Multilayers

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 Added by Kunihiko Yamauchi
 Publication date 2019
  fields Physics
and research's language is English




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Aiming at the future spintronics device applications of the spin-polarized surface states in three-dimensional topological insulator, a highly insulating bulk state and a tunable Dirac cone surface state are required. Here we employ a slab model having hetero-structural Bi2Se3-related quintuple layers and perform first-principles simulations. Our computational results show that the Dirac-point energy can be optimally tuned by selecting an appropriate pair of materials so that the work function at the surface quintuple layer is slightly different from that at the inner quintuple layers. The ideal surface state is obtained in Bi2Te3/(Bi2Te2Se)4/Bi2Te3 slab, in which the Fermi lines show the significant warping effect and both the in-plane and the out-of-plane components of the spin polarization emerge.

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We investigate a quantum well that consists of a thin topological insulator sandwiched between two trivial insulators. More specifically, we consider smooth interfaces between these different types of materials such that the interfaces host not only the chiral interface states, whose existence is dictated by the bulk-edge correspondence, but also massive Volkov-Pankratov states. We investigate possible hybridization between these interface states as a function of the width of the topological material and of the characteristic interface size. Most saliently, we find a strong qualitative difference between an extremely weak effect on the chiral interface states and a more common hybridization of the massive Volkov-Pankratov states that can be easily understood in terms of quantum tunneling in the framework of the model of a (Dirac) quantum well we introduce here.
The concept of topological insulator (TI) has introduced a new point of view to condensed-matter physics, relating a priori unrelated subfields such as quantum (spin, anomalous) Hall effects, spin-orbit coupled materials, some classes of nodal superconductors and superfluid $^3$He, etc. From a technological point of view, topological insulator is expected to serve as a platform for realizing dissipationless transport in a non-superconducting context. The topological insulator exhibits a gapless surface state with a characteristic conic dispersion (a surface Dirac cone). Here, we review peculiar finite-size effects applicable to such surface states in TI nanostructures. We highlight the specific electronic properties of TI nanowires and nanoparticles, and in this context contrast the cases of weak and strong TIs. We study robustness of the surface and the bulk of TIs against disorder, addressing the physics of Dirac and Weyl semimetals as a new perspective of research in the field.
We use high-resolution, tunable angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic properties of single crystals of MnBi2Te4, a material that was predicted to be the first intrinsic antiferromagnetic (AFM) topological insulator. We observe both bulk and surface bands in the electronic spectra, in reasonable agreement with the DFT calculations results. In striking contrast to the earlier literatures showing a full gap opening between two surface band manifolds along (0001) direction, we observed a gapless Dirac cone remain protected in MnBi2Te4 across the AFM transition (TN = 24 K). Our data also reveal the existence of a second Dirac cone closer to the Fermi level, predicted by band structure calculations. Whereas the surface Dirac cones seem to be remarkably insensitive to the AFM ordering, we do observe splitting of the bulk band that develops below the TN . Having a moderately high ordering temperature, MnBi2Te4 provides a unique platform for studying the interplay between topology and magnetic ordering.
We present energy-momentum mapping of surface Dirac photocurrent in the topological insulator Sb$_2$Te$_3$ by means of time- and angle-resolved two-photon photoemission spectroscopy combined with polarization-variable mid-infrared pulse laser. It is demonstrated that the direct optical transition from the occupied to the unoccupied part of the surface Dirac-cone permits the linear and circular photogalvanic effect which thereby enables us to coherently control the surface electric-current by laser polarization. Moreover, the surface current mapping directly visualizes ultrafast current dynamics in the Dirac cone in the time domain. We unravel the ultrafast intraband relaxation dynamics of the inelastic scattering and momentum scattering separately. Our observations pave the pathway for coherent optical control over surface Dirac electrons in topological insulators.
We discuss the magnetic and topological properties of bulk crystals and quasi-two-dimensional thin films formed by stacking intrinsic magnetized topological insulator ( for example Mn(Sb$_{x}$Bi$_{1-x}$)$_2$X$_4$ with X = Se,Te, including MnBi$_2$Te$_4$) septuple layers and topological insulator quintuple layers in arbitrary order. Our analysis makes use of a simplified model that retains only Dirac-cone degrees of freedom on both surfaces of each septuple or quintuple layer. We demonstrate the models applicability and estimate its parameters by comparing with {it ab initio } density-functional-theory(DFT) calculations. We then employ the coupled Dirac cone model to provide an explanation for the dependence of thin-film properties, particularly the presence or absence of the quantum anomalous Hall effect, on film thickness, magnetic configuration, and stacking arrangement, and to comment on the design of Weyl superlattices.
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