Observation of a topological crystalline insulator phase and topological phase transition in Pb1-xSnxTe

A topological insulator protected by time-reversal symmetry is realized via spin-orbit interaction-driven band inversion. The topological phase in the Bi1-xSbx system is due to an odd number of band inversions. A related spin-orbit system, the Pb1-xSnxTe, has long been known to contain an even number of inversions based on band theory. Here we experimentally investigate the possibility of a mirror symmetry-protected topological crystalline insulator phase in the Pb1-xSnxTe class of materials that has been theoretically predicted to exist in its end compound SnTe. Our experimental results show that at a finite Pb composition above the topological inversion phase transition, the surface exhibits even number of spin-polarized Dirac cone states revealing mirror-protected topological order distinct from that observed in Bi1-xSbx. Our observation of the spin-polarized Dirac surface states in the inverted Pb1-xSnxTe and their absence in the non-inverted compounds related via a topological phase transition provide the experimental groundwork for opening the research on novel topological order in quantum devices.

Electronic Transport in 2D Materials with Strong Spin-orbit Coupling

Artem Pulkin

The thesis describes the computational study of structural, electonic and transport properties of monolayer transition metal dichalcogenides (TMDs) in the stable 2H and the metastable 1T' phases. Several aspects have been covered by the study including the electronic properties of the topological quantum spin Hall (QSH) state in the 1T' monolayer phase as well as the effects of strain, periodic line defects, interfaces and edges of monolayer TMDs. The electronic properties of the bulk monolayer phases were described by the ab-initio density functional theory framework while the electronic and transport properties of 1D defects were calculated using the non-equilibrium Green's function formalism. A specific focus was made on the transport of spin-polarized charge carriers across line defects in the monolayer 2H phase. Subject to energy, pseudomomentum and spin conservation, the size of the transport gap is governed by both bulk properties of a material and symmetries of a line defect. Outside the transport gap energy region, the charge carriers are discriminated with respect to their spin resulting in the spin polarization of the transmitted current. Next, the properties of the metastable monolayer 1T' phase were studied. The presence of a sufficiently large band gap is crucial to observe the QSH phase in the family of materials by probing the topological boundary states. The meV-order band gaps of the 1T' phase of monolayer TMDs were found to be sensitive to materials' lattice constants suggesting the control of the band gap size by strain. In particular, the electronic band structure and the size of the band gap in monolayer 1T'-WSe2 were found to be in agreement with spectroscopy studies. The topologically protected states at the edges of the monolayer 1T' phase as well as at the boundaries between the topological 1T' phase and the trivial 2H phase of monolayer TMDs were studied. Specific atomic structure configurations were suggested to observe experimentally the topological protection of the charge carrier transport against back-scattering. Finally, in the context of lateral semiconducting device engineering, the electronic and transverse transport properties of 2H-1T' phase boundaries as well as the dimerization defects in the 1T' phase were investigated. Both kinds of defects considered exhibit a relatively large transmission probability for the charge carriers crossing the defects. However, the differences between the shapes of bulk bands of the two phases open a sizeable transport gap for charge carriers crossing periodic domain boundaries between the monolayer 2H and 1T' phases. The calculated formation energies of dimerization defects were found to be relatively low suggesting their high concentration in real samples of monolayer 1T'-TMDs. Additionally, the thesis includes studies of magnetic dopants on the surface of Bi2Te3 and atomic vacancies in monolayer 2H-MoSe2 where the electronic properties of point defects were calculated and compared to experimental results. The two possible adsorption sites of Fe on the surface of Bi2Te3 both show a large out-of-plane magnetic anisotropy in agreement with experiments. The calculated local electronic properties of Se vacancies in monolayer 2H-MoSe2 show the presence of in-gap states which are not observed in experiment. Nevertheless, the combination of theoretical and experimental scanning tunneling microscopy images allowed the unambiguous identification of the vacancy defect.

EPFL2017

Ground states and excitations of frustrated magnetic systems, from the classical limit to the quantum case

The first part of this thesis is devoted to classical magnetic systems. A method for an exhaustive search of states that do not break any spatial symmetry on a given lattice is presented. New Néel states on the kagome lattice are described. Their static structure factors give a way to analyze experimental results. Some non-coplanar spin orders are the only ground states of Heisenberg Hamiltonians. The chirality is a discrete order parameter and give rise to a finite temperature phase transition, studied on a toy model. We show that Z2 topological defects proliferate near chirality domain walls. The order of the transition (first order or Ising like) depends on the spin interactions. The Schwinger boson mean-field theory (SBMFT) allows us to link classical and quantum spin physics: long-range ordered and disordered phases as topological spin liquids can be described in this frame. Symmetry and the way to impose them are analyzed. Different phases are distinguished by their fluxes. These are gauge invariant quantities having a signification as well in a quantum system as in the classical limit. Visons are quantum excitations that change fluxes. Thus, the Z2 vorticies are their classical limit. By relaxing some symmetry constraints, chiral phases are obtained, whose classical limit sends back to the first chapter of this thesis, and whose disordered phase gives chiral spin liquids. The example of the Dzyaloshinskii-Moriya interaction on the kagome lattice is studied.

LPTMC, Paris VI2010

Density Functional Theory Calculations of Topological Insulators

Hyungjun Lee, Oleg Yazyev

Density functional theory (DFT) is an approach to overcome the intractability of interacting quantum mechanical many-body problems: DFT recasts an interacting many-body equation into a set of self-consistent noninteracting single-particle equations, the so-called Kohn–Sham (KS) equations. This chapter gives an overview of some of the essential ideas underlying DFT and considers one example of widely used implementation of DFT, the plane-wave pseudopotential method. It focuses on two aspects indispensable for studying topological insulators (TIs): techniques for including spin–orbit interactions (SOIs) and evaluating Z2 topological invariants. The chapter demonstrates how DFT can be used for studying the bismuth chalcogenides Bi2Se3 and Bi2Te3 taken as generic examples of bulk Tls. It discusses some of their very basic properties such as bulk band structures, band dispersions, and spin textures of the topological states at the surfaces of these materials.

Wiley-VCH2015

Electronic Transport in 2D Materials with Strong Spin-orbit Coupling

Artem Pulkin

EPFL2017