The semimetal MoTe2 is studied by spin-and angle-resolved photoemission spectroscopy to probe the detailed electronic structure underlying its broad range of response behavior. A novel spin-texture is uncovered in the bulk Fermi surface of the non-centrosymmetric structural phase that is consistent with first-principles calculations. The spin-texture is three-dimensional, both in terms of momentum dependence and spin-orientation, and is not completely suppressed above the centrosymmetry-breaking transition temperature. Two types of surface Fermi arc are found to persist well above the transition temperature. The appearance of a large Fermi arc depends strongly on thermal history, and the electron quasiparticle lifetimes are greatly enhanced in the initial cooling. The results indicate that polar instability with strong electron-lattice interactions exists near the surface when the bulk is largely in a centrosymmetric phase.

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Magnetically doped topological insulators may produce novel states of electronic matter, where for instance the quantum anomalous Hall effect state can be realized. Pivotal to this goal is a microscopic control over the magnetic state, defined by the local electronic structure of the dopants and their interactions. We report on the magnetic coupling among Mn or Co atoms adsorbed on the surface of the topological insulator Bi 2 Te 3 . Our findings uncover the mechanisms of the exchange coupling between magnetic atoms coupled to the topological surface state in strong topological insulators. The combination of x-ray magnetic circular dichroism and ab initio calculations reveals that the sign of the magnetic coupling at short adatom-adatom distances is opposite for Mn with respect to Co. For both elements, the magnetic exchange reverses its sign at a critical distance between magnetic adatoms, as a result of the interplay between superexchange, double exchange and Ruderman-Kittel-Kasuya-Yoshida interactions.

The role of the crystal lattice, temperature and magnetic field for the spin structure formation in the 2D van der Waals magnet Fe5GeTe2 with magnetic ordering up to room temperature is a key open question. Using Lorentz transmission electron microscopy, we experimentally observe topological spin structures up to room temperature in the metastable pre-cooling and stable post-cooling phase of Fe5GeTe2. Over wide temperature and field ranges, skyrmionic magnetic bubbles form without preferred chirality, which is indicative of centrosymmetry. These skyrmions can be observed even in the absence of external fields. To understand the complex magnetic order in Fe5GeTe2, we compare macroscopic magnetometry characterization results with microscopic density functional theory and spin-model calculations. Our results show that even up to room temperature, topological spin structures can be stabilized in centrosymmetric van der Waals magnets.

1 arXiv:1602.03902v1 [cond-mat.mes-hall] 11 Feb 2016 AbstractThe particle-wave duality sets a fundamental correspondence between optics and quantum mechanics. Within this framework, the propagation of quasiparticles can give rise to superposition phenomena which, like for electromagnetic waves, can be described by the Huygens principle. However, the utilization of this principle by means of propagation and manipulation of quantum information is limited by the required coherence in time and space. Here we show that in topological insulators, which in their pristine form are characterized by opposite propagation directions for the two quasiparticles spin channels, mesoscopic focusing of coherent charge density oscillations can be obtained at large nested segments of constant-energy contours by magnetic surface doping. Our findings provide evidence of strongly anisotropic Dirac fermion-mediated interactions. Even more remarkably, the validity of our findings goes beyond topological insulators but applies for systems with spin-orbit-lifted degeneracy in general. It demonstrates how spin information can be transmitted over long distances, allowing the design of experiments and devices based on coherent quantum effects in this fascinating class of materials. 2Coherence is a general property of waves as it describes the capability of keeping a welldefined phase relation while propagating in space and time. Because of the particle-wave duality, which lays at the very foundations of quantum mechanics, the same concept can also be applied to quasiparticles in solids. Quantum coherence is of fundamental importance since it sets the limits up to which information can be transmitted and processed with high fidelity. With the invention of the scanning tunneling microscope it became possible to visualize coherent phenomena in real space by imaging the standing wave pattern produced by scattering events around individual atomic-scale defects [1]. In analogy with electromagnetic waves these results can be interpreted within the Huygens principle. It describes the interference pattern which results from the superposition of waves propagating along all different paths and can be theoretically elegantly expressed by using the quantum-mechanical propagator.The further development of atomic-scale manipulation techniques allowed to engineer these properties at the atomic scale. This capability was used for the creation of exotic effects such as quantum mirages [2], for the extraction of the phase of electron wave functions to analyze how propagating waves in solids are influenced by the periodic potential of the crystal lattice. In particular, it has been shown that the propagation of quasiparticle waves can become anisotropic when the shape of a constant-energy cut (CEC) deviates from an isotropic contour. In analogy to optics, focussing and defocussing lead to an enhanced intensity along certain crystallographic directions and to partial or even complete suppression along others, respectively [5]. However, despite its relevance in s...

The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a database. We present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function method. The capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator Sb2Te3. The results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of impurities. This includes the study of spin moments, the impurity’s tendency to form in-gap states or its effect on the charge doping of the host-crystal. These properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.

We analyze the finite lifetimes of the topologically protected electrons in the surface state of Bi 2 Te 3 and Bi 2 Se 3 due to elastic scattering off surface vacancies and as a function of energy. The scattering rates are decomposed into surface-to-surface and surface-to-bulk contributions, giving us new fundamental insights into the scattering properties of the topological surface states (TSS). If the number of possible final bulk states is much larger than the number of final surface states, then the surface-to-bulk contribution is of importance, otherwise the surface-to-surface contribution dominates. Additionally, we find defect resonances that have a significant impact on the scattering properties of the TSS. They can strongly change the lifetime of the surface state to vary between tens of fs to ps at surface defect concentrations of 1 at%.

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