arXiv subjects

Oleg V. Yazyev

Publications and source records attributed to Oleg V. Yazyev.

At least 91 records · Page 5Linked to original sources

arXiv2018

Electronic properties of one-dimensional nanostructures of the Bi$_2$Se$_3$ topological insulator

We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and nanoribbons are considered using the tight-binding method. At low energies, the band structures are composed of a series of evenly spaced degenerate sub-bands resulting from circumferential confinement of the topological surface states. The direct band gaps due to the non-trivial $π$ Berry phase show a clear dependence on the circumference. The spin-momentum locking of the topological surface states results in a pronounced 2$π$ spin rotation around the circumference with the degree of spin polarization dependent on the the momentum along the nanostructure. Overall, the band structures and spin textures are more complicated for nanoribbons, which expose two distinct facets. The effects of reduced dimensionality are rationalized with the help of a simple model that considers circumferential quantization of the topological surface states. Furthermore, the surface spin density induced by electric current along the nanostructure shows a pronounced oscillatory dependence on the charge-carrier energy, which can be exploited in spintronics applications.

cond-mat.mes-hall↗

arXiv2018

Extremely large magnetoresistance in topologically trivial semimetal $α$-WP$_2$

Extremely large magnetoresistance (XMR) was recently discovered in many non-magnetic materials, while its underlying mechanism remains poorly understood due to the complex electronic structure of these materials. Here, we report an investigation of the $α$-phase WP$_2$, a topologically trivial semimetal with monoclinic crystal structure (C2/m), which contrasts to the recently discovered robust type-II Weyl semimetal phase in $β$-WP$_2$. We found that $α$-WP$_2$ exhibits almost all the characteristics of XMR materials: the near-quadratic field dependence of MR, a field-induced up-turn in resistivity following by a plateau at low temperature, which can be understood by the compensation effect, and high mobility of carriers confirmed by our Hall effect measurements. It was also found that the normalized MRs under different magnetic fields has the same temperature dependence in $α$-WP$_2$, the Kohler scaling law can describe the MR data in a wide temperature range, and there is no obvious change in the anisotropic parameter $γ$ value with temperature. The resistance polar diagram has a peanut shape when field is rotated in $\textit{ac}$ plane, which can be understood by the anisotropy of Fermi surface. These results indicate that both field-induced-gap and temperature-induced Lifshitz transition are not the origin of up-turn in resistivity in the $α$-WP$_2$ semimetal. Our findings establish $α$-WP$_2$ as a new reference material for exploring the XMR phenomena.

cond-mat.str-el↗

arXiv2018

Condensed matter realization of fermion quasiparticles in Minkowski space

"What is the difference between space and time?" is an ancient question that remains a matter of intense debate. In Newtonian mechanics time is absolute, while in Einstein's theory of relativity time and space combine into Minkowski spacetime. Here, we firstly propose Minkowski fermions in 2+1 dimensional Minkowski spacetime which have two space-like and one time-like momentum axes. These quasiparticles can be further classified as Klein-Gordon fermions and Dirac-Minkowski fermions according to the linearly and quadratically dispersing excitations. Realization of Dirac-Minkowski quasiparticles requires systems with particular topological nodal-line band degeneracies, such as hyperbolic nodal lines or coplanar band crossings. With the help of first-principles calculations we find that novel massless Dirac-Minkowski fermions are realized in a metastable bulk boron allotrope, Pnnm-B16.

cond-mat.mtrl-sci↗

arXiv2018

Charge-density-wave phase, mottness and ferromagnetism in monolayer $1T$-NbSe$_2$

The recently investigated $1T$-polymorph of monolayer NbSe$_2$ revealed an insulating behaviour suggesting a star-of-David phase with $\sqrt{13}\,\times\sqrt{13}$ periodicity associated with a Mott insulator, reminiscent of $1T$-TaS$_2$. In this work, we examine this novel two-dimensional material from first principles. We find an instability towards the formation of an incommensurate charge-density-wave (CDW) and establish the star-of-David phase as the most stable commensurate CDW. The mottness in the star-of-David phase is confirmed and studied at various levels of theory: the spin-polarized generalized gradient approximation (GGA) and its extension involving the on-site Coulomb repulsion (GGA+$U$), as well as the dynamical mean-field theory (DMFT). Finally, we estimate Heisenberg exchange couplings in this material and find a weak nearest-neighbour ferromagnetic coupling, at odds with most Mott insulators. We point out the close resemblance between this star-of-David phase and flat-band ferromagnetism models.

cond-mat.str-el↗

arXiv2017

Coexistence of Tunable Weyl Points and Topological Nodal Lines in Ternary Transition-Metal Telluride TaIrTe4

We report a combined theoretical and experimental study on TaIrTe4, a potential candidate of the minimal model of type-II Weyl semimetals. Unexpectedly, an intriguing node structure with twelve Weyl points and a pair of nodal lines protected by mirror symmetry was found by first-principle calculations, with its complex signatures such as the topologically non-trivial band crossings and topologically trivial Fermi arcs cross-validated by angle-resolved photoemission spectroscopy. Through external strain, the number of Weyl points can be reduced to the theoretical minimum of four, and the appearance of the nodal lines can be switched between different mirror planes in momentum space. The coexistence of tunable Weyl points and nodal lines establishes ternary transition-metal tellurides as a unique test ground for topological state characterization and engineering.

cond-mat.mtrl-sci↗

arXiv2017

Highly-Oriented Atomically Thin Ambipolar MoSe$_2$ Grown by Molecular Beam Epitaxy

Transition metal dichalcogenides (TMDCs), together with other two-dimensional (2D) materials have attracted great interest due to the unique optical and electrical properties of atomically thin layers. In order to fulfill their potential, developing large-area growth and understanding the properties of TMDCs have become crucial. Here, we used molecular beam epitaxy (MBE) to grow atomically thin MoSe$_2$ on GaAs(111)B. No intermediate compounds were detected at the interface of as-grown films. Careful optimization of the growth temperature can result in the growth of highly aligned films with only two possible crystalline orientations due to broken inversion symmetry. As-grown films can be transferred onto insulating substrates allowing their optical and electrical properties to be probed. By using polymer electrolyte gating, we have achieved ambipolar transport in MBE-grown MoSe$_2$. The temperature-dependent transport characteristics can be explained by the 2D variable-range hopping (2D-VRH) model, indicating that the transport is strongly limited by the disorder in the film.

cond-mat.mtrl-sci↗

arXiv2017

Coherent generation of symmetry-forbidden phonons by light-induced electron-phonon interactions in magnetite

Symmetry breaking across phase transitions often causes changes in selection rules and emergence of optical modes which can be detected via spectroscopic techniques or generated coherently in pump-probe experiments. In second-order or weakly first-order transitions, fluctuations of the order parameter are present above the ordering temperature, giving rise to intriguing precursor phenomena, such as critical opalescence. Here, we demonstrate that in magnetite (Fe$_3$O$_4$) light excitation couples to the critical fluctuations of the charge order and coherently generates structural modes of the ordered phase above the critical temperature of the Verwey transition. Our findings are obtained by detecting coherent oscillations of the optical constants through ultrafast broadband spectroscopy and analyzing their dependence on temperature. To unveil the coupling between the structural modes and the electronic excitations, at the origin of the Verwey transition, we combine our results from pump-probe experiments with spontaneous Raman scattering data and theoretical calculations of both the phonon dispersion curves and the optical constants. Our methodology represents an effective tool to study the real-time dynamics of critical fluctuations across phase transitions.

cond-mat.mtrl-sci↗

arXiv2017

Lattice-matched heterojunctions between topological and normal insulators: A first-principles study

Gapless boundary modes at the interface between topologically distinct regions are one of the most salient manifestations of topology in physics. Metallic boundary states of time-reversal-invariant topological insulators (TIs), a realization of topological order in condensed matter, have been of much interest not only due to such a fundamental nature, but also due to their practical significance. These boundary states are immune to backscattering and localization owing to their topological origin, thereby opening up the possibility to tailor them for potential uses in spintronics and quantum computing. The heterojunction between a TI and a normal insulator (NI) is a representative playground for exploring such a topologically protected metallic boundary state and expected to constitute a building block for future electronic and spintronic solid-state devices based on TIs. Here, we report a first-principles study of two experimentally realized lattice-matched heterojunctions between TIs and NIs, Bi$_2$Se$_3$(0001)/InP(111) and Bi$_2$Te$_3$(0001)/BaF$_2$(111). We evaluate the band offsets at these interfaces from many-body perturbation theory within the $GW$ approximation as well as density-functional theory. Furthermore, we investigate the topological interface states, demonstrating that at these lattice-matched heterointerfaces they are strictly localized and their helical spin textures are as well preserved as those at the vacuum-facing surfaces. These results taken together may help in designing devices relying on spin-helical metallic boundary states of TIs.

cond-mat.mtrl-sci↗

arXiv2016

Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials

The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but often challenging problem, with no exhaustive solution at the present time. In this work we compile a series of techniques, some previously known, that allow for a solution to this problem for a large set of the possible band topologies. The method is based on tracking hybrid Wannier charge centers computed for relevant Bloch states, and it works at all levels of materials modeling: continuous k.p models, tight-binding models and ab initio calculations. We apply the method to compute and identify Chern, Z2 and crystalline topological insulators, as well as topological semimetal phases, using real material examples. Moreover, we provide a numerical implementation of this technique (the Z2Pack software package) that is ideally suited for high-throughput screening of materials databases for compounds with non-trivial topologies. We expect that our work will allow researchers to: (a) identify topological materials optimal for experimental probes, (b) classify existing compounds and (c) reveal materials that host novel, not yet described, topological states.

cond-mat.mtrl-sci↗

arXiv2016

Disorder engineering and conductivity dome in ReS2 with electrolyte gating

Atomically thin rhenium disulphide (ReS2) is a member of the transition metal dichalcogenide (TMDC) family of materials characterized by weak interlayer coupling and a distorted 1T structure. Here, we report on the electrical transport study of mono- and multilayer ReS2 with polymer electrolyte gating. We find that the conductivity of monolayer ReS2 is completely suppressed at high carrier densities, an unusual feature unique to monolayers, making ReS2 the first example of such a material. While thicker flakes of ReS2 also exhibit a conductivity dome and an insulator-metal-insulator sequence, they do not show a complete conductivity suppression at high doping densities. Using dual-gated devices, we can distinguish the gate-induced doping from the electrostatic disorder induced by the polymer electrolyte itself. Theoretical calculations and a transport model indicate that the observed conductivity suppression can be explained by a combination of a narrow conduction band and Anderson localization due to electrolyte-induced disorder.

cond-mat.mes-hall↗

arXiv2016

Localized electronic states at grain boundaries on the surface of graphene and graphite

Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. Understanding how the polycrystalline morphology affects the electronic properties is crucial for the development of applications such as flexible electronics, energy harvesting devices or sensors. We here report on atomic scale characterization of several GBs and on the structural-dependence of the localized electronic states in their vicinity. Using low temperature scanning tunneling microscopy (STM) and spectroscopy (STS), together with tight binding and ab initio numerical simulations we explore GBs on the surface of graphite and elucidate the interconnection between the local density of states (LDOS) and their atomic structure. We show that the electronic fingerprints of these GBs consist of pronounced resonances which, depending on the relative orientation of the adjacent crystallites, appear either on the electron side of the spectrum or as an electron-hole symmetric doublet close to the charge neutrality point. These two types of spectral features will impact very differently the transport properties allowing, in the asymmetric case to introduce transport anisotropy which could be utilized to design novel growth and fabrication strategies to control device performance.

cond-mat.mes-hall↗

arXiv2016

Interplay between spin-orbit coupling and crystal-field effect in topological insulators

Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO-driven band inversion in isostructural bismuth and antimony chalcogenide TIs from the viewpoint of its interplay with the crystal-field effect. We calculate the SO-induced energy shift of states in the top valence and bottom conduction manifolds and reproduce this behavior using a simple one-atom model adjusted to incorporate the crystal-field effect. The crystal-field splitting is shown to compete with the SO coupling, that is, stronger crystal-field splitting leads to weaker SO band shift. We further show how both these effects can be controlled by changing the chemical composition, whereas the crystal-field splitting can be tuned by means of uniaxial strain. These results provide a practical guidance to the rational design of novel TIs as well as to controlling the properties of existing materials.

cond-mat.mtrl-sci↗

arXiv2016

Spin- and valley-polarized transport across line defects in monolayer MoS2

We address the ballistic transmission of charge carriers across ordered line defects in monolayer transition metal dichalcogenides. Our study reveals the presence of a transport gap driven by spin-orbit interactions, spin and valley filtering, both stemming from a simple picture of spin and momentum conservation, as well as the electron-hole asymmetry of charge-carrier transmission. Electronic transport properties of experimentally observed ordered line defects in monolayer MoS$_2$, in particular, the vacancy lines and inversion domain boundaries, are further investigated using first-principles Green's function methodology. Our calculations demonstrate the possibility of achieving nearly complete spin polarization of charge carriers in nanoelectronic devices based on engineered periodic line defects in monolayer transition metal dichalcogenides, thus suggesting a practical scheme for all-electric control of spin transport.

cond-mat.mes-hall↗

arXiv2016

A Novel Quasi-One-Dimensional Topological Insulator in Bismuth Iodide $β$-Bi$_4$I$_4$

Recent progress in the field of topological states of matter(1,2) has largely been initiated by the discovery of bismuth and antimony chalcogenide bulk topological insulators (TIs)(3-6), followed by closely related ternary compounds(7-16) and predictions of several weak TIs(17-19). However, both the conceptual richness of Z$_2$ classification of TIs as well as their structural and compositional diversity are far from being fully exploited. Here, a new Z$_2$ topological insulator is theoretically predicted and experimentally confirmed in the $β$-phase of quasi-one-dimensional bismuth iodide Bi$_4$I$_4$. The electronic structure of $β$-Bi$_4$I$_4$, characterized by Z$_2$ invariants (1;110), is in proximity of both the weak TI phase (0;001) and the trivial insulator phase (0;000). Our angle-resolved photoemission spectroscopy measurements on the (001) surface reveal a highly anisotropic band-crossing feature located at the point of the surface Brillouin zone and showing no dispersion with the photon energy, thus being fully consistent with the theoretical prediction.

cond-mat.mtrl-sci↗

arXiv2016

Dirac fermions at high-index surfaces of bismuth chalcogenide topological insulator nanostructures

Binary bismuth chalcogenides Bi$_2$Se$_3$, Bi$_2$Te$_3$, and related materials are currently being extensively investigated as the reference topological insulators (TIs) due to their simple surface-state band dispersion (single Dirac cone) and relatively large bulk band gaps. Nanostructures of TIs are of particular interest as an increased surface-to-volume ratio enhances the contribution of surfaces states, meaning they are promising candidates for potential device applications. So far, the vast majority of research efforts have focused on the low-energy (0001) surfaces, which correspond to natural cleavage planes in these layered materials. However, the surfaces of low-dimensional nanostructures (nanoplatelets, nanowires, nanoribbons) inevitably involve higher-index facets. We perform a systematic ab initio investigation of the surfaces of bismuth chalcogenide TI nanostructures characterized by different crystallographic orientations, atomic structures and stoichiometric compositions. We find several stable terminations of high-index surfaces, which can be realized at different values of the chemical potential of one of constituent elements. For the uniquely defined stoichiometric termination, the topological Dirac fermion states are shown to be strongly anisotropic with a clear dependence of Fermi velocities and spin polarization on the surface orientation. Self-doping effects and the presence of topologically trivial mid-gap states are found to characterize the non-stoichiometric surfaces. The results of our study pave the way towards experimental control of topologically protected surface states in bismuth chalcogenide nanostructures.

cond-mat.mtrl-sci↗

arXiv2015

Electromechanical Oscillations in Bilayer Graphene

Nanoelectromechanical systems (NEMS) constitute a class of devices lying at the interface between fundamental research and technological applications. Integrating novel materials such as graphene into NEMS allows studying their mechanical and electromechanical characteristics at the nanoscale and addressing fundamental questions such as electron-phonon interaction and bandgap engineering. In this work, we integrate single and bilayer graphene into NEMS and probe the interplay between their mechanical and electrical properties. We show that the deflection of monolayer graphene nanoribbons results in a linear increase in their electrical resistance. Surprisingly, we observe oscillations in the electromechanical response of bilayer graphene. The proposed theoretical model suggests that these oscillations arise from quantum mechanical interference taking place due to the lateral displacement of graphene layers with respect to each other. Our work shows that bilayer graphene conceals unexpectedly rich and novel physics with promising potential in NEMS-based applications.

cond-mat.mes-hall↗

arXiv2015

Polycrystalline graphene and other two-dimensional materials

Graphene, a single atomic layer of graphitic carbon, has attracted intense attention due to its extraordinary properties that make it a suitable material for a wide range of technological applications. Large-area graphene films, which are necessary for industrial applications, are typically polycrystalline, that is, composed of single-crystalline grains of varying orientation joined by grain boundaries. Here, we present a review of the large body of research reported in the past few years on polycrystalline graphene. We discuss its growth and formation, the microscopic structure of grain boundaries and their relations to other types of topological defects such as dislocations. The review further covers electronic transport, optical and mechanical properties pertaining to the characterizations of grain boundaries, and applications of polycrystalline graphene. We also discuss research, still in its infancy, performed on other 2D materials such as transition metal dichalcogenides, and offer perspectives for future directions of research.

cond-mat.mes-hall↗

arXiv2014

Grain Boundaries in Graphene on SiC(000$\bar{1}$) Substrate

Grain boundaries in epitaxial graphene on the SiC(000$\bar{1}$) substrate are studied using scanning tunneling microscopy and spectroscopy. All investigated small-angle grain boundaries show pronounced out-of-plane buckling induced by the strain fields of constituent dislocations. The ensemble of observations allows to determine the critical misorientation angle of buckling transition $θ_c = 19 \pm~2^\circ$. Periodic structures are found among the flat large-angle grain boundaries. In particular, the observed $θ= 33\pm2^\circ$ highly ordered grain boundary is assigned to the previously proposed lowest formation energy structural motif composed of a continuous chain of edge-sharing alternating pentagons and heptagons. This periodic grain boundary defect is predicted to exhibit strong valley filtering of charge carriers thus promising the practical realization of all-electric valleytronic devices.

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