First-principles calculation of topological invariants Z2 within the FP-LAPW formalism

In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism. In systems with both time-reversal and spatial inversion symmetry (centrosymmetric), one can use the parity analysis of Bloch functions at time-reversal invariant momenta to determine the Z2 invariants. In systems without spatial inversion symmetry (noncentrosymmetric), however, a more complex and systematic method in terms of the Berry gauge potential and the Berry curvature is required to identify the band topology. We show in detail how both methods are implemented in FP-LAPW formalism and applied to several classes of materials including centrosymmetric compounds Bi2Se3 and Sb2Se3 and noncentrosymmetric compounds LuPtBi, AuTlS2 and CdSnAs2. Our work provides an accurate and effective implementation of first-principles calculations to speed up the search of new topological insulators

Graphene-based topological insulator with an intrinsic bulk band gap above room temperature

Topological insulators (TIs) represent a new quantum state of matter characterized by robust gapless states inside the insulating bulk gap. The metallic edge states of a two-dimensional (2D) TI, known as quantum spin Hall (QSH) effect, are immune to backscattering and carry fully spin-polarized dissipationless currents. However, existing 2D TIs realized in HgTe and InAs/GaSb suffer from small bulk gaps (<10 meV) well below room temperature, thus limiting their application in electronic and spintronic devices. Here, we report a new 2D TI comprising a graphene layer sandwiched between two Bi2Se3 slabs that exhibits a large intrinsic bulk band gap of 30 to 50 meV, making it viable for room-temperature applications. Distinct from previous strategies for enhancing the intrinsic spin-orbit coupling effect of the graphene lattice, the present graphene-based TI operates on a new mechanism of strong inversion between graphene Dirac bands and Bi2Se3 conduction bands. Strain engineering leads to effective control and substantial enhancement of the bulk gap. Recently reported synthesis of smooth graphene/Bi2Se3 interfaces demonstrates feasibility of experimental realization of this new 2D TI structure, which holds great promise for nanoscale device applications.Comment: 3 figures, 1 tabl

Electrical properties of a-antimony selenide

This paper reports conduction mechanism in a-\sbse over a wide range of temperature (238K to 338K) and frequency (5Hz to 100kHz). The d.c. conductivity measured as a function of temperature shows semiconducting behaviour with activation energy $\Delta$E= 0.42 eV. Thermally induced changes in the electrical and dielectric properties of a-\sbse have been examined. The a.c. conductivity in the material has been explained using modified CBH model. The band conduction and single polaron hopping is dominant above room temperature. However, in the lower temperature range the bipolaron hopping dominates.Comment: 9 pages (RevTeX, LaTeX2e), 9 psfigures, also at http://pu.chd.nic.in/ftp/pub/san16 e-mail: gautam%[email protected]

Spin-orbit spillage as a measure of band inversion in insulators

We propose a straightforward and effective approach for quantifying the band inversion induced by spin-orbit coupling in band insulators. In this approach we define a quantity as a function of wavevector in the Brillouin zone measuring the spillage between the occupied states of a system with and without SOC. Plots of the spillage throughout the BZ provide a ready indication of the number and location of band inversions driven by SOC. To illustrate the method, we apply this approach to the 2D Kane-Mele model, a 2D Bi bilayer with applied Zeeman field, and to first-principles calculations of some 3D materials including both trivial and \Z2\ topological insulators. We argue that the distribution of spillage in the BZ is closely related to the topological indices in these systems. Our approach provides a fresh perspective for understanding topological character in band theory, and should be helpful in searching for new materials with non-trivial band topology.Comment: 7 pages, 6 figure

Discovery of highly spin-polarized conducting surface states in the strong spin-orbit coupling semiconductor Sb2_2Se3_3

Majority of the A$_2$B$_3$ type chalcogenide systems with strong spin-orbit coupling, like Bi$_2$Se$_3$, Bi$_2$Te$_3$ and Sb$_2$Te$_3$ etc., are topological insulators. One important exception is Sb$_2$Se$_3$, where a topological non-trivial phase was argued to be possible under ambient conditions, but such a phase could be detected to exist only under pressure. In this Letter, we show that like Bi$_2$Se$_3$, Sb$_2$Se$_3$, displays generation of highly spin-polarized current under mesoscopic superconducting point contacts as measured by point contact Andreev reflection spectroscopy. In addition, we observe a large negative and anisotropic magnetoresistance in Sb$_2$Se$_3$, when the field is rotated in the basal plane. However, unlike in Bi$_2$Se$_3$, in case of Sb$_2$Se$_3$ a prominent quasiparticle interference (QPI) pattern around the defects could be obtained in STM conductance imaging. Thus, our experiments indicate that Sb$_2$Se$_3$ is a regular band insulator under ambient conditions, but due to it's high spin-orbit coupling, non-trivial spin-texture exists on the surface and the system could be on the verge of a topological insulator phase.Comment: 5 pages, 4 figures, supplemental material not include

Sharp Raman Anomalies and Broken Adiabaticity at a Pressure Induced Transition from Band to Topological Insulator in Sb2Se3

The nontrivial electronic topology of a topological insulator is thus far known to display signatures in a robust metallic state at the surface. Here, we establish vibrational anomalies in Raman spectra of the bulk that signify changes in electronic topology: an E2 g phonon softens unusually and its linewidth exhibits an asymmetric peak at the pressure induced electronic topological transition (ETT) in Sb2Se3 crystal. Our first-principles calculations confirm the electronic transition from band to topological insulating state with reversal of parity of electronic bands passing through a metallic state at the ETT, but do not capture the phonon anomalies which involve breakdown of adiabatic approximation due to strongly coupled dynamics of phonons and electrons. Treating this within a four-band model of topological insulators, we elucidate how nonadiabatic renormalization of phonons constitutes readily measurable bulk signatures of an ETT, which will facilitate efforts to develop topological insulators by modifying a band insulator