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M. I. Katsnelson

Publications and source records attributed to M. I. Katsnelson.

At least 271 records · Page 15Linked to original sources
arXiv2010

Electron density distribution and screening in rippled graphene sheets

Single-layer graphene sheets are typically characterized by long-wavelength corrugations (ripples) which can be shown to be at the origin of rather strong potentials with both scalar and vector components. We present an extensive microscopic study, based on a self-consistent Kohn-Sham-Dirac density-functional method, of the carrier density distribution in the presence of these ripple-induced external fields. We find that spatial density fluctuations are essentially controlled by the scalar component, especially in nearly-neutral graphene sheets, and that in-plane atomic displacements are as important as out-of-plane ones. The latter fact is at the origin of a complicated spatial distribution of electron-hole puddles which has no evident correlation with the out-of-plane topographic corrugations. In the range of parameters we have explored, exchange and correlation contributions to the Kohn-Sham potential seem to play a minor role.

cond-mat.mes-hall↗
arXiv2010

A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements

We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases large band gaps can be found to open up, whereas in other cases a semimetallic behavior is found. Formation energies indicate that under ambient conditions, sp$^3$ and mixed sp$^2$/sp$^3$ systems will form. The results presented allow us to propose that by careful tuning of the relative concentration of the adsorbed atoms, it should be possible to tune the band gap of graphXene to take any value between 0 and 6.4 eV.

cond-mat.mtrl-sci↗
arXiv2009

Generating quantizing pseudomagnetic fields by bending graphene ribbons

We analyze the mechanical deformations that are required to create uniform pseudomagnetic fields in graphene. It is shown that, if a ribbon is bent in-plane into a circular arc, this can lead to fields exceeding 10T, which is sufficient for the observation of pseudo-Landau quantization. The arc geometry is simpler than those suggested previously and, in our opinion, has much better chances to be realized experimentally soon. The effects of a scalar potential induced by dilatation in this geometry is shown to be negligible.

cond-mat.mes-hall↗
arXiv2009

About the strength of correlation effects in the electronic structure of iron

The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are compared to theoretical calculations within the three-body scattering approximation and within the dynamical mean-field theory, together with one-step model calculations of the photoemission process. This comparison indicates that the present state of the art many-body calculations, although improving the description of correlation effects in Fe, give too small mass renormalizations and scattering rates thus demanding more refined many-body theories including non-local fluctuations.

cond-mat.str-el↗
arXiv2009

Room-temperature ferromagnetism in graphite driven by 2D networks of point defects

Ferromagnetism in carbon-based materials is appealing for both applications and fundamental science purposes because carbon is a light and bio-compatible material that contains only s and p electrons in contrast to traditional ferromagnets based on 3d or 4f electrons. Here we demonstrate direct evidence for ferromagnetic order locally at defect structures in highly oriented pyrolytic graphite (HOPG) with magnetic force microscopy and in bulk magnetization measurements at room temperature. Magnetic impurities have been excluded as the origin of the magnetic signal after careful analysis supporting an intrinsic magnetic behavior of carbon. The observed ferromagnetism has been attributed to originate from unpaired electron spins localized at grain boundaries of HOPG. Grain boundaries form two-dimensional arrays of point defects, where their spacing depends on the mutual orientation of two grains. Depending on the distance between these point defects, scanning tunneling spectroscopy of grain boundaries showed two intense split localized states for small distances between defects (< 4 nm) and one localized state at the Fermi level for large distances between defects (> 4 nm).

cond-mat.mtrl-sci↗
arXiv2009

Analytical approximation for single-impurity Anderson model

We have applied the recently developed dual fermion technique to the spectral properties of single-band Anderson impurity problem (SIAM). In our approach a series expansion is constructed in vertices of the corresponding atomic Hamiltonian problem. This expansion contains a small parameter in two limiting cases: in the weak coupling case ($U/t \to 0$), due to the smallness of the irreducible vertices, and near the atomic limit ($U/t \to \infty$), when bare propagators are small. Reasonable results are obtained also for the most interesting case of strong correlations ($U \approx t$). The atomic problem of the Anderson impurity model has a degenerate ground state, so the application of the perturbation theory is not straightforward. We construct a special approach dealing with symmetry-broken ground state of the renormalized atomic problem. Formulae for the first-order dual diagram correction are obtained analytically in the real-time domain. Most of the Kondo-physics is reproduced: logarithmic contributions to the self energy arise, Kondo-like peak at the Fermi level appears, and the Friedel sum rule is fulfilled. Our approach describes also renormalization of atomic resonances due to hybridization with a conduction band. A generalization of the proposed scheme to a multi-orbital case can be important for the realistic description of correlated solids.

cond-mat.str-el↗
arXiv2009

Half-metallicity in NiMnSb: a Variational Cluster Approach with ab-initio parameters

Electron correlation effects in the half-metallic ferromagnet NiMnSb are investigated within a combined density functional and many-body approach. Starting from a realistic multi-orbital Hubbard-model including Mn and Ni-d orbitals, the many-body problem is addressed via the Variational Cluster Approach. The density of states obtained in the calculation shows a strong spectral weight transfer towards the Fermi level in the occupied conducting majority spin channel with respect to the uncorrelated case, as well as states with vanishing quasiparticle weight in the minority spin gap. Although the two features produce competing effects, the overall outcome is a strong reduction of the spin polarisation at the Fermi level with respect to the uncorrelated case. This result emphasizes the importance of correlation in this material.

cond-mat.str-el↗
arXiv2009

Energy gaps, topological insulator state and zero-field quantum Hall effect in graphene by strain engineering

Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no carriers and the half-integer quantum Hall effect (QHE) observable even at room temperature [1-3]. Because graphene is only one atom thick, it is also amenable to external influences including mechanical deformation. The latter offers a tempting prospect of controlling graphene's properties by strain and, recently, several reports have examined graphene under uniaxial deformation [4-8]. Although the strain can induce additional Raman features [7,8], no significant changes in graphene's band structure have been either observed or expected for realistic strains of approx. 10% [9-11]. Here we show that a designed strain aligned along three main crystallographic directions induces strong gauge fields [12-14] that effectively act as a uniform magnetic field exceeding 10 T. For a finite doping, the quantizing field results in an insulating bulk and a pair of countercirculating edge states, similar to the case of a topological insulator [15-20]. We suggest realistic ways of creating this quantum state and observing the pseudo-magnetic QHE. We also show that strained superlattices can be used to open significant energy gaps in graphene's electronic spectrum.

cond-mat.mes-hall↗
arXiv2009

Correlated Electrons Step-by-Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts

High-resolution photoemission spectroscopy and realistic ab-initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction among d-electrons gives rise to complex electronic configurations. The multiplet structure of a single Fe atom evolves and gradually dissolves into a quasiparticle peak near the Fermi level with increasing the host electron density. The effective multi-orbital impurity problem within the exact diagonalization scheme describes the whole range of hybridizations.

cond-mat.str-el↗
arXiv2009

Topological defects and shape of aromatic self-assembled vesicles

We show that the stacking of flat aromatic molecules on a curved surface results in topological defects. We consider, as an example, spherical vesicles, self-assembled from molecules with 5- and 6-thiophene cores. We predict that the symmetry of the molecules influences the number of topological defects and the resulting equilibrium shape.

cond-mat.soft↗
arXiv2009

Topological instabilities of spherical vesicles

Within the framework of the Helfrich elastic theory of membranes and of differential geometry we study the possible instabilities of spherical vesicles towards double bubbles. We find that not only temperature, but also magnetic fields can induce topological transformations between spherical vesicles and double bubbles and provide a phase diagram for the equilibrium shapes.

cond-mat.soft↗
arXiv2009

Enhancement of chemical activity in corrugated graphene

Simulation of chemical activity of corrugated graphene within density functional theory predicts an enhancement of its chemical activity if the ratio of height of the corrugation (ripple) to its radius is larger than 0.07. Further growth of the curvature of the ripples results in appearance of midgap states which leads to an additional strong increase of chemisororption energy. These results open a way for tunable functionalization of graphene, namely, depending of curvature of the ripples one can provide both homogeneous (for small curvatures) and spot-like (for large curvatures) functionalization.

cond-mat.mtrl-sci↗
arXiv2009

Theory of Fano Resonances in Graphene: The Kondo effect probed by STM

We consider the theory of Kondo effect and Fano factor energy dependence for magnetic impurity (Co) on graphene. We have performed a first principles calculation and find that the two dimensional $E_1$ representation made of $d_{xz},d_{yz}$ orbitals is likely to be responsible for the hybridization and ultimately Kondo screening for cobalt on graphene. There are few high symmetry sites where magnetic impurity atom can be adsorbed. For the case of Co atom in the middle of hexagon of carbon lattice we find anomalously large Fano $q$-factor, $q\approx 80$ and strongly suppressed coupling to conduction band. This anomaly is a striking example of quantum mechanical interference related to the Berry phase inherent to graphene band structure.

cond-mat.mes-hall↗
arXiv2009

Destruction of graphene by metal adatoms

The formation energies for mono- and bivacancies in graphene in the presence of adatoms of various metals and small metallic clusters have been calculated. It is shown that transition metal impurities, such as iron, nickel and, especially, cobalt reduce dramatically the vacancy formation energies whereas gold impurities have almost no effect on characteristics of the vacancies. This results highlight that special measures are required in order to protect graphene from damage by transition metal leads.

cond-mat.mtrl-sci↗
arXiv2009

gamma-Mn at the border between weak and strong correlations

We investigate the role of magnetic fluctuations in the spectral properties of paramagnetic gamma-Mn. Two methods are employed. The Local Density Approximation plus Dynamical Mean-Field Theory together with the numerically exact quantum Monte-Carlo solver is used as a reference for the spectral properties. Then the same scheme is used with the computationally less demanding perturbative spin-polarized fluctuation-exchange solver in combination with the Disordered Local Moment approach, and photoemission spectra are calculated within the one-step model. It is shown that the formation of local magnetic moments in gamma-Mn is very sensitive to the value of Hund's exchange parameter. Comparison with the experimental photoemission spectra demonstrates that gamma-Mn is a strongly correlated system, with the Hubbard band formation, which cannot be described by the perturbative approach. However, minor change of parameters would transform it into a weakly correlated system.

cond-mat.str-el↗
arXiv2009

Mild sonochemical exfoliation of bromine-intercalated graphite: a new route towards graphene

A method to produce suspensions of graphene sheets by combining solution-based bromine intercalation and mild sonochemical exfoliation is presented. Ultrasonic treatment of graphite in water leads to the formation of suspensions of graphite flakes. The delamination is dramatically improved by intercalation of bromine into the graphite before sonication. The bromine intercalation was verified by Raman spectroscopy as well as by x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations show an almost ten times lower interlayer binding energy after introducing Br2 into the graphite. Analysis of the suspended material by transmission and scanning electron microscopy (TEM and SEM) revealed a significant content of few-layer graphene with sizes up to 30 $mu$m, corresponding to the grain size of the starting material.

cond-mat.mtrl-sci↗
arXiv2009

Scattering of electrons by clusters of charged impurities in graphene

It is shown that clustering of charged impurities on graphene can suppress their contribution to the resistivity by a large factor of about the number of impurities per cluster, while leaving the density dependence unchanged. If the cluster size is large in comparison with the Fermi wavelength, the scattering cross section shows sharp resonances as a function of incident angle and electron wavevector. In this regime, due to dominant contribution of scattering by small angles, the transport cross section can be much smaller than the quantum one, which can be verified experimentally by comparing the Dingle temperature and the electron mean free path.

cond-mat.mes-hall↗