O. V. Yazyev

O. V. Yazyev
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O. V. Yazyev

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Physics - Materials Science (39)
Physics - Mesoscopic Systems and Quantum Hall Effect (34)
Physics - Strongly Correlated Electrons (12)
Physics - Disordered Systems and Neural Networks (7)
Physics - Other (2)
Physics - Soft Condensed Matter (1)

Publications Authored By O. V. Yazyev

We report magnetic and thermodynamic properties of a $4d^1$ (Mo$^{5+}$) magnetic insulator MoOPO$_4$ single crystal, which realizes a $J_1$-$J_2$ Heisenberg spin-$1/2$ model on a stacked square lattice. The specific-heat measurements show a magnetic transition at 16 K which is also confirmed by magnetic susceptibility, ESR, and neutron diffraction measurements. Magnetic entropy deduced from the specific heat corresponds to a two-level degree of freedom per Mo$^{5+}$ ion, and the effective moment from the susceptibility corresponds to the spin-only value. Read More

We report a detailed study of the transport coefficients of $\beta$-Bi$_4$I$_4$ quasi-one dimensional topological insulator. Electrical resistivity, thermoelectric power, thermal conductivity and Hall coefficient measurements are consistent with the possible appearance of a charge density wave order at low temperatures. Both electrons and holes contribute to the conduction in $\beta$-Bi$_4$I$_4$ and the dominant type of charge carrier changes with temperature as a consequence of temperature-dependent carrier densities and mobilities. Read More

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. Read More

The Weyl semimetal phase is a recently discovered topological quantum state of matter characterized by the presence of topologically protected degeneracies near the Fermi level. These degeneracies are the source of exotic phenomena, including the realization of chiral Weyl fermions as quasiparticles in the bulk and the formation of Fermi arc states on the surfaces. Here, we demonstrate that these two key signatures show distinct evolutions with the bulk band topology by performing angle-resolved photoemission spectroscopy, supported by first-principle calculations, on transition-metal monophosphides. Read More

The demand for ever-increasing density of information storage and speed of manipulation boosts an intense search for new magnetic materials and novel ways of controlling the magnetic bit. Here, we report the synthesis of a ferromagnetic photovoltaic CH$_3$NH$_3$(Mn:Pb)I$_3$ material in which the photo-excited electrons rapidly melt the local magnetic order through the Ruderman-Kittel-Kasuya-Yosida interactions without heating up the spin system. Our finding offers an alternative, very simple and efficient way of optical spin control, and opens an avenue for applications in low power, light controlling magnetic devices. Read More

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. Read More

We here report a detailed high-pressure infrared transmission study of BiTeCl and BiTeBr. We follow the evolution of two band transitions: the optical excitation $\beta$ between two Rashba-split conduction bands, and the absorption $\gamma$ across the band gap. In the low pressure range, $p< 4$~GPa, for both compounds $\beta$ is approximately constant with pressure and $\gamma$ decreases, in agreement with band structure calculations. Read More

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. Read More

The complex electronic properties of $\mathrm{ZrTe_5}$ have recently stimulated in-depth investigations that assigned this material to either a topological insulator or a 3D Dirac semimetal phase. Here we report a comprehensive experimental and theoretical study of both electronic and structural properties of $\mathrm{ZrTe_5}$, revealing that the bulk material is a strong topological insulator (STI). By means of angle-resolved photoelectron spectroscopy, we identify at the top of the valence band both a surface and a bulk state. Read More

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. Read More

We report the synthesis of single crystals of a novel layered iridate Ba$_{21}$Ir$_9$O$_{43}$, and present the crystallographic, transport and magnetic properties of this material. The compound has a hexagonal structure with two iridium oxide layers stacked along the $c$ direction. One layer consists of a triangular arrangement of Ir$_2$O$_9$ dimers while the other layer comprises two regular octahedra and one triangular pyramid, forming inter-penetrated triangular lattices. Read More

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 $\beta$-phase of quasi-one-dimensional bismuth iodide Bi$_4$I$_4$. Read More

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. Read More

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. Read More

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. Read More

Sr$_2$CuTeO$_6$ presents an opportunity for exploring low-dimensional magnetism on a square lattice of $S=1/2$ Cu$^{2+}$ ions. We employ ab initio multi-reference configuration interaction calculations to unravel the Cu$^{2+}$ electronic structure and to evaluate exchange interactions in Sr$_2$CuTeO$_6$. The latter results are validated by inelastic neutron scattering using linear spin-wave theory and series-expansion corrections for quantum effects to extract true coupling parameters. Read More

The recently discovered type-II Weyl points appear at the boundary between electron and hole pockets. Type-II Weyl semimetals that host such points are predicted to exhibit a new type of chiral anomaly and possess thermodynamic properties very different from their type-I counterparts. In this Letter, we describe the prediction of a type-II Weyl semimetal phase in the transition metal diphosphides MoP$_2$ and WP$_2$. Read More

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. Read More

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. Read More

A Weyl semimetal possesses spin-polarized band-crossings, called Weyl nodes, connected by topological surface arcs. The low-energy excitations near the crossing points behave the same as massless Weyl fermions, leading to exotic properties like chiral anomaly. To have the transport properties dominated by Weyl fermions, Weyl nodes need to locate nearly at the chemical potential and enclosed by pairs of individual Fermi surfaces with nonzero Fermi Chern numbers. Read More

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. Read More

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 $\theta_c = 19 \pm~2^\circ$. Read More

Bulk Rashba systems BiTeX (X = I, Br, Cl) are emerging as important candidates for developing spintronics devices, because of the coexistence of spin-split bulk and surface states, along with the ambipolar character of the surface charge carriers. The need of studying the spin texture of strongly spin-orbit coupled materials has recently promoted circular dichroic Angular Resolved Photoelectron Spectroscopy (cd-ARPES) as an indirect tool to measure the spin and the angular degrees of freedom. Here we report a detailed photon energy dependent study of the cd-ARPES spectra in BiTeX (X = I, Br and Cl). Read More

Hydrogen adatoms and other species covalently bound to graphene act as resonant scattering centers affecting the electronic transport properties and inducing Anderson localization. We show that attractive interactions between adatoms on graphene and their diffusion mobility strongly modify the spatial distribution, thus fully eliminating isolated adatoms and increasing the population of larger size adatom aggregates. Our scaling analysis shows that such aggregation of adatoms increases conductance by up to several orders of magnitude and results in significant extension of the Anderson localization length in the strong localization regime. Read More

Atomically precise tailoring of graphene can enable unusual transport pathways and new nanometer-scale functional devices. Here we describe a recipe for the controlled production of highly regular "5-5-8" line defects in graphene by means of simultaneous electron irradiation and Joule heating by applied electric current. High-resolution transmission electron microscopy reveals individual steps of the growth process. Read More

The electronic and magnetic properties of individual Fe atoms adsorbed on the surface of the topological insulator Bi$_2$Te$_3$(111) are investigated. Scanning tunneling microscopy and spectroscopy prove the existence of two distinct types of Fe species, while our first-principles calculations assign them to Fe adatoms in the hcp and fcc hollow sites. The combination of x-ray magnetic circular dichroism measurements and angular dependent magnetization curves reveals out-of-plane anisotropies for both species with anisotropy constants of $K_{\text{fcc}} = (10 \pm 4)$ meV/atom and $K_{\text{hcp}} = (8 \pm 4)$ meV/atom. Read More

The non-centrosymmetric semiconductor BiTeI exhibits two distinct surface terminations that support spin-split Rashba surface states. Their ambipolarity can be exploited for creating spin-polarized $p$-$n$ junctions at the boundaries between domains with different surface terminations. We use scanning tunneling microscopy/spectroscopy (STM/STS) to locate such junctions and investigate their atomic and electronic properties. Read More

We systematically investigate the transmission of charge carriers across the grain-boundary defects in polycrystalline graphene by means of the Landauer-B\"uttiker formalism within the tight-binding approximation. Calculations reveal a strong suppression of transmission at low energies upon decreasing the density of dislocations with the smallest Burger's vector ${\mathbf b}=(1,0)$. The observed transport anomaly is explained from the point of view of back-scattering due to localized states of topological origin. Read More

Kane and Mele predicted that in presence of spin-orbit interaction graphene realizes the quantum spin Hall state. However, exceptionally weak intrinsic spin-orbit splitting in graphene ($\approx 10^{-5}$ eV) inhibits experimental observation of this topological insulating phase. To circumvent this problem, we propose a novel approach towards controlling spin-orbit interactions in graphene by means of covalent functionalization of graphene edges with functional groups containing heavy elements. Read More

BiTeI is a giant Rashba spin splitting system, in which a non-centro symmetric topological phase has recently been suggested to appear under high pressure. We investigated the optical properties of this compound, reflectivity and transmission, under pressures up to $15$ GPa. The gap feature in the optical conductivity vanishes above $p \sim 9$ GPa and does not reappear up to at least $15$ GPa. Read More

We report a comprehensive study of the paradigmatic quasi-1D compound (TaSe4)2I performed by means of angle-resolved photoemission spectroscopy (ARPES) and first-principles electronic structure calculations. We find it to be a zero-gap semiconductor in the non-distorted structure, with non-negligible interchain coupling. Theory and experiment support a Peierls-like scenario for the CDW formation below T_CDW = 263 K, where the incommensurability is a direct consequence of the finite interchain coupling. Read More

Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can be tuned across broad ranges. Certain GNRs also exhibit a peculiar gapped magnetic phase for which the half-metallic state can be induced as well as the topologically non-trivial quantum spin Hall electronic phase. Read More

We investigate the dependence of band dispersion of the quantum spin Hall effect (QSHE) edge states in the Kane-Mele model on crystallographic orientation of the edges. Band structures of the one-dimensional honeycomb lattice ribbons show the presence of the QSHE edge states at all orientations of the edges given sufficiently strong spin-orbit interactions. We find that the Fermi velocities of the QSHE edge-state bands increase monotonically when the edge orientation changes from zigzag (chirality angle $\theta = 0^\circ$) to armchair ($\theta = 30^\circ$). Read More

The edges of graphene nanoribbons (GNRs) have attracted much interest due to their potentially strong influence on GNR electronic and magnetic properties. Here we report the ability to engineer the microscopic edge termination of high quality GNRs via hydrogen plasma etching. Using a combination of high-resolution scanning tunneling microscopy and first-principles calculations, we have determined the exact atomic structure of plasma-etched GNR edges and established the chemical nature of terminating functional groups for zigzag, armchair and chiral edge orientations. Read More

We observe a giant spin-orbit splitting in bulk and surface states of the non-centrosymmetric semiconductor BiTeI. We show that the Fermi level can be placed in the valence or in the conduction band by controlling the surface termination. In both cases it intersects spin-polarized bands, in the corresponding surface depletion and accumulation layers. Read More

We investigate the bulk band structures and the surface states of Bi2Se3 and Bi2Te3 topological insulators using first-principles many-body perturbation theory based on the GW approximation. The quasiparticle self-energy corrections introduce significant changes to the bulk band structures, while their effect on the band gaps is opposite in the band-inversion regime compared to the usual situation without band inversion. Parametrized "scissors operators" derived from the bulk studies are then used to investigate the electronic structure of slab models which exhibit topologically protected surface states. Read More

Using a model Hamiltonian approach including electron-electron interactions, we systematically investigate the electronic structure and magnetic properties of chiral graphene nanoribbons. We show that the presence of magnetic edge states is an intrinsic feature of smooth graphene nanoribbons with chiral edges, and discover a number of structure-property relations. Specifically, we study the dependence of magnetic moments and edge-state energy splittings on the nanoribbon width and chiral angle as well as the role of environmental screening effects. Read More

A central question in the field of graphene-related research is how graphene behaves when it is patterned at the nanometer scale with different edge geometries. Perhaps the most fundamental shape relevant to this question is the graphene nanoribbon (GNR), a narrow strip of graphene that can have different chirality depending on the angle at which it is cut. Such GNRs have been predicted to exhibit a wide range of behaviour (depending on their chirality and width) that includes tunable energy gaps and the presence of unique one-dimensional (1D) edge states with unusual magnetic structure. Read More

We investigate the band dispersion and the spin texture of topologically protected surface states in the bulk topological insulators Bi2Se3 and Bi2Te3 by first-principles methods. Strong spin-orbit entanglement in these materials reduces the spin-polarization of the surface states to ~50% in both cases; this reduction is absent in simple models but of important implications to essentially any spintronic application. We propose a way of controlling the magnitude of spin polarization associated with a charge current in thin films of topological insulators by means of an external electric field. Read More

Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing evidence of the polycrystalline nature of graphene samples obtained using various techniques. Read More

Periodically corrugated epitaxial graphene and hexagonal boron nitride (h-BN) on metallic substrates are considered as perspective templates for the self-assembly of nanoparticles arrays. By using first-principles calculations, we determine binding energies and diffusion activation barriers of metal adatoms on graphene and h-BN. The observed chemical trends can be understood in terms of the interplay between charge transfer and covalent bonding involving the adatom d electrons. Read More

Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene characterized by arbitrary Burgers vectors as well as grain boundaries, covering the whole range of possible misorientation angles. By using ab initio calculations we investigate thermodynamic and electronic properties of these topological defects, finding energetically favorable symmetric large-angle grain boundaries, strong tendency towards out-of-plane deformation in the small-angle regimes, and pronounced effects on the electronic structure. Read More

Magnetic materials and nanostructures based on carbon offer unique opportunities for future technological applications such as spintronics. This article reviews graphene-derived systems in which magnetic correlations emerge as a result of reduced dimensions, disorder and other possible scenarios. In particular, zero-dimensional graphene nanofragments, one-dimensional graphene nanoribbons, and defect-induced magnetism in graphene and graphite are covered. Read More

We propose monolayer epitaxial graphene and hexagonal boron nitride (h-BN) as ultimate thickness covalent spacers for magnetoresistive junctions. Using a first-principles approach, we investigate the structural, magnetic and spin transport properties of such junctions based on structurally well defined interfaces with (111) fcc or (0001) hcp ferromagnetic transition metals. We find low resistance area products, strong exchange couplings across the interface, and magnetoresistance ratios exceeding 100% for certain chemical compositions. Read More

Magnetic order in graphene-related structures can arise from size effects or from topological frustration. We introduce a rigorous classification scheme for the types of finite graphene structures (nano-flakes) which lead to large net spin or to antiferromagnetic coupling between groups of electron spins. Based on this scheme, we propose specific examples of structures that can serve as the fundamental (NOR and NAND) logic gates for the design of high-density ultra-fast spintronic devices. Read More

Structure and thermodynamics of crystalline membranes are characterized by the long wavelength behavior of the normal-normal correlation function G(q). We calculate G(q) by Monte Carlo and Molecular Dynamics simulations for a quasi-harmonic model potential and for a realistic potential for graphene. To access the long wavelength limit for finite-size systems (up to 40000 atoms) we introduce a Monte Carlo sampling based on collective atomic moves (wave moves). Read More

Low-cost spintronic devices functioning in zero applied magnetic field are required for bringing the idea of spin-based electronics into the real-world industrial applications. Here we present first microwave measurements performed on nanomagnet devices fabricated by electrodeposition inside porous membranes. In the paper, we discuss in details a microwave resonator consisting of three nanomagnets, which functions in zero external magnetic field. Read More

Using first principles calculations, we model the chemical vapor deposition (CVD) growth of carbon nanotubes (CNT) on nanoparticles of late transition (Ni, Pd, Pt) and coinage (Cu, Ag, Au) metals. The process is analyzed in terms of the binding of mono- and diatomic carbon species, their diffusion pathways, and the stability of the growing CNT. We find that the diffusion pathways can be controlled by the choice of the catalyst and the carbon precursor. Read More

The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I conclude that only single-atom defects can induce ferromagnetism in graphene-based materials. The preserved stacking order of graphene layers is shown to be another necessary condition for achieving a finite net magnetic moment of irradiated graphite. Read More

Magnetic zigzag edges of graphene are considered as a basis for novel spintronics devices despite the fact that no true long-range magnetic order is possible in one dimension. We study the transverse and longitudinal fluctuations of magnetic moments at zigzag edges of graphene from first principles. We find a high value for the spin wave stiffness $D$ = 2100 meV \AA$^2$ and a spin-collinear domain wall creation energy $E_dw$ = 114 meV accompanied by low magnetic anisotropy. Read More