Searcharxiv⌕ Search

arXiv subjects

M. I. Katsnelson

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

At least 289 records · Page 16Linked to original sources

Relevance of complete Coulomb interaction matrix for the Kondo problem: Co impurity on Cu(111)

The electronic structure of a prototype Kondo system, a cobalt impurity in a copper host is calculated with accurate taking into account of correlation effects on the Co atom. Using the recently developed continuous-time QMC technique, it is possible to describe the Kondo resonance with a complete four-index Coulomb interaction matrix. This opens a way for completely first-principle calculations of the Kondo temperature. We have demonstrated that a standard practice of using a truncated Hubbard Hamiltonian to consider the Kondo physics can be quantitatively inadequate.

cond-mat.str-el↗

Effect of high-k environment on charge carrier mobility in graphene

It is widely assumed that the dominant source of scattering in graphene is charged impurities in a substrate. We have tested this conjecture by studying graphene placed on various substrates and in high-k media. Unexpectedly, we have found no significant changes in carrier mobility either for different substrates or by using glycerol, ethanol and water as a top dielectric layer. This suggests that Coulomb impurities are not the scattering mechanism that limits the mean free path currently attainable for graphene on a substrate.

cond-mat.mes-hall↗

Gap opening in the zeroth Landau level of graphene

We have measured a strong increase of the low-temperature resistivity $ρ_{xx}$ and a zero-value plateau in the Hall conductivity $σ_{xy}$ at the charge neutrality point in graphene subjected to high magnetic fields up to 30 T. We explain our results by a simple model involving a field dependent splitting of the lowest Landau level of the order of a few Kelvin, as extracted from activated transport measurements. The model reproduces both the increase in $ρ_{xx}$ and the anomalous $ν=0$ plateau in $σ_{xy}$ in terms of coexisting electrons and holes in the same spin-split zero-energy Landau level.

cond-mat.mes-hall↗

Defect-induced ferromagnetism in fullerenes

Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C60 is proposed which seems to explain the whole set of controversial experimental data. We have demonstrated that, in contrast with cubic fullerene, in rhombohedral C60 the segregation of iron atoms is energetically unprofitable which is a strong argument in favor of intrinsic character of carbon ferromagnetism which can be caused by vacancies with unpaired magnetic electrons. It is shown that: (i) energy formation of the vacancies in the rhombohedral phase of C60 is essentially smaller than in the cubic phase, (ii) there is a strong ferromagnetic exchange interactions between carbon cages containing the vacancies, and (iii) the fusion of the magnetic vacancies into nonmagnetic bivacancy is energetically profitable. The latter can explain a fragility of the ferromagnetism.

cond-mat.mtrl-sci↗

Efficient perturbation theory for quantum lattice models

We present a novel approach to long-range correlations beyond dynamical mean-field theory through a ladder approximation to dual fermions. The new technique is applied to the two-dimensional Hubbard model. We demonstrate that the transformed perturbation series for the nonlocal dual fermions has superior convergence properties over standard diagrammatic techniques. The critical Neel temperature of the mean-field solution is suppressed in the ladder approximation, in accordance with quantum Monte-Carlo (QMC) results. An illustration of how the approach captures and allows to distinguish short- and long-range correlations is given.

cond-mat.str-el↗

Scaling Properties of Flexible Membranes from Atomistic Simulations: Application to Graphene

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). We find a power-law behaviour $G(q)\propto q^{-2+η}$ with the same exponent $η\approx 0.85$ for both potentials. This finding supports, from the microscopic side, the adequacy of the scaling theory of membranes in the continuum medium approach, even for an extremely rigid material like graphene.

cond-mat.mtrl-sci↗

Dual fermion approach to the two-dimensional Hubbard model: Antiferromagnetic fluctuations and Fermi arcs

We present an efficient diagrammatic method to describe nonlocal correlation effects in lattice fermion Hubbard-like models, which is based on a change of variables in the Grassmann path integrals. The new fermions are dual to the original ones and correspond to weakly interacting quasiparticles in the case of strong local correlations in the Hubbard model. The method starts with dynamical mean-field theory as a zeroth-order approximation and includes non-local effects in a perturbative way. In contrast to cluster approaches, this method utilizes an exact transition to a dual set of variables. It therefore becomes possible to treat the irreducible vertices of an effective {\it single-impurity} problem as small parameters. This provides a very efficient interpolation between band-like weak-coupling and atomic limits. The method is illustrated on the two-dimensional Hubbard model. The antiferromagnetic pseudogap, Fermi-arc formations, and non-Fermi-liquid effects due to the van Hove singularity are correctly reproduced by the lowest-order diagrams. Extremum properties of the dual fermion approach are discussed in terms of the Feynman variational principle.

cond-mat.str-el↗

Monovalent impurities on graphene: midgap states and migration barriers

Monovalent impurities on graphene can be divided into ionically and covalently bond impurities. The covalent impurities cause universal midgap states as the carbon atom next to the impurity is effectively decoupled from the graphene pi-bands. The electronic structure of graphene suppresses migration of these impurities and making the universal midgap very stable. This effect is strongest for neutral covalently bond impurities. The ionically bond impurities have migration barriers of typically less than 0.1eV. An asymmetry between anions and cations regarding their adsorption sites and topology of their potential energy landscape is predicted.

cond-mat.mes-hall↗

Accurate electronic band gap of pure and functionalized graphane from GW calculations

Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $Γ$ point, and it has a value of 5.4 eV in the stable chair conformation, where H atoms attach C atoms alternatively on opposite sides of the two dimensional carbon network. In the meta-stable boat conformation the energy gap is 4.9 eV. Then, using a supercell approach, the electronic structure of graphane was modified by introducing either an hydroxyl group or an H vacancy. In this last case, an impurity state appears at about 2 eV above the valence band maximum.

cond-mat.mtrl-sci↗

Majority-spin non-quasiparticle states in half-metallic ferrimagnet Mn$_2$VAl

The density of non-quasiparticle states in the ferrimagnetic full-Heuslers Mn$_2$VAl alloy is calculated from first principles upon appropriate inclusion of correlations. In contrast to most half-metallic compounds, this material displays an energy gap in the majority-spin spectrum. For this situation, non-quasiparticle states are located below the Fermi level, and should be detectable by spin-polarized photoemission. This opens a new way to study many-body effects in spintronic-related materials.

cond-mat.mtrl-sci↗

Chemical functionalization of graphene

Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that, as a rule, 100% coverage of graphene by complex functional groups (in contrast with hydrogen and fluorine) is unreachable. A possible destruction of graphene nanoribbons by fluorine is considered. The functionalization of infinite graphene and graphene nanoribbons by oxygen and by hydrofluoric acid is simulated step by step.

cond-mat.mtrl-sci↗

Chemical functionalization of graphene with defects

Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important for graphene-based nanoelectronics. Using hydrogen as an example, we have simulated a chemistry of imperfect graphene for a broad class of defects (Stone-Wales defects, bivacancy, nitrogen substitution impurity, and zigzag edges) by density functional calculations. We have studied also an effect of finite width of graphene nanoribbons on their chemical properties. It is shown that magnetism at graphene edges is fragile with respect to oxidation and, therefore, a chemical protection of the graphene edges may be required for application of graphene in spintronics. At the same time, hydrogenation of the Stone-Wales defects may be a perspective way to create magnetic carbon.

cond-mat.mtrl-sci↗

Finite temperature lattice properties of graphene beyond the quasiharmonic approximation

The thermal and mechanical stability of graphene is important for many potential applications in nanotechnology. We calculate the temperature dependence of lattice parameter, elastic properties and heat capacity by means of atomistic Monte Carlo simulations that allow to go beyond the quasiharmonic approximation. We predict an unusual, non-monotonic, behavior of the lattice parameter with minimum at temperature about 900 K and of the shear modulus with maximum at the same temperature. The Poisson ratio in graphene is found to be small ~0.1 in a broad temperature interval.

cond-mat.mtrl-sci↗

The Effective Spin Hamiltonian and Phase Separation Instability of the Almost Half-Filled Hubbard Model and Narrow-Band {\it S-f} Model

The effective spin Hamiltonian is constructed in the framework of the almost half-filled Hubbard model on the Cayley tree by means of functional integral technique with the use of static approximation. The system in the ground state appears to be consisting of the ferromagnetic metallic domains and the antiferromagnetic insulating one sprovided that the concentration of excess electrons (or holes) does not exceed some critical value. The connection between the Hubbard model and the {\it s-f} model is stated. Note added: This posting is intended to show that the phase separation in strongly correlated electronic systems was considered already in 1970-80's and is not a discovery of latest manganites boom

cond-mat.str-el↗

Control of graphene's properties by reversible hydrogenation

Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without destroying it. This notion of graphene as a giant flat molecule that can be altered chemically is supported by the observation of so-called graphene oxide, that is graphene densely covered with hydroxyl and other groups. Unfortunately, graphene oxide is strongly disordered, poorly conductive and difficult to reduce to the original state. Nevertheless, one can imagine atoms or molecules being attached to the atomic scaffold in a strictly periodic manner, which should result in a different electronic structure and, essentially, a different crystalline material. A hypothetical example for this is graphane, a wide-gap semiconductor, in which hydrogen is bonded to each carbon site of graphene. Here we show that by exposing graphene to atomic hydrogen, it is possible to transform this highly-conductive semimetal into an insulator. Transmission electron microscopy reveals that the material retains the hexagonal lattice but its period becomes markedly shorter than that of graphene, providing direct evidence for a new graphene-based derivative. The reaction with hydrogen is found to be reversible so that the original metallic state and lattice spacing are restored by annealing and even the quantum Hall effect recovers. Our work proves the concept of chemical modification of graphene, which promises a whole range of new two-dimensional crystals with designed electronic and other properties.

cond-mat.mes-hall↗

Electron energy level statistics in graphene quantum dots

Motivated by recent experimental observations of size quantization of electron energy levels in graphene quantum dots \cite{ponomarenko} we investigate the level statistics in the simplest tight-binding model for different dot shapes by computer simulation. The results are in a reasonable agreement with the experiment which confirms qualitatively interpretation of observed level statistics in terms of "Dirac billiards" without taking into account many-body effects. It is shown that edge effects are in general sufficient to produce the observed level distribution and that even strong bulk disorder does not change the results drastically.

cond-mat.mes-hall↗

Controlling the Kondo Effect in CoCu_n Clusters Atom by Atom

Clusters containing a single magnetic impurity were investigated by scanning tunneling microscopy, spectroscopy, and ab initio electronic structure calculations. The Kondo temperature of a Co atom embedded in Cu clusters on Cu(111) exhibits a non-monotonic variation with the cluster size. Calculations model the experimental observations and demonstrate the importance of the local and anisotropic electronic structure for correlation effects in small clusters.

cond-mat.mtrl-sci↗

Correlation effects in total energy of transition metals and related properties

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.

cond-mat.str-el↗