arXiv subjects

M. I. Katsnelson

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

At least 253 records · Page 14Linked to original sources

arXiv2010

Self-Consistent Screening Approximation for Flexible Membranes: Application to Graphene

Crystalline membranes at finite temperatures have an anomalous behavior of the bending rigidity that makes them more rigid in the long wavelength limit. This issue is particularly relevant for applications of graphene in nano- and micro-electromechanical systems. We calculate numerically the height-height correlation function $G(q)$ of crystalline two-dimensional membranes, determining the renormalized bending rigidity, in the range of wavevectors $q$ from $10^{-7}$ Å$^{-1}$ till 10 Å$^{-1}$ in the self-consistent screening approximation (SCSA). For parameters appropriate to graphene, the calculated correlation function agrees reasonably with the results of atomistic Monte Carlo simulations for this material within the range of $q$ from $10^{-2}$ Å$^{-1}$ till 1 Å$^{-1}$. In the limit $q\rightarrow 0$ our data for the exponent $η$ of the renormalized bending rigidity $κ_R(q)\propto q^{-η}$ is compatible with the previously known analytical results for the SCSA $η\simeq 0.82$. However, this limit appears to be reached only for $q<10^{-5}$ Å$^{-1}$ whereas at intermediate $q$ the behavior of $G(q)$ cannot be described by a single exponent.

cond-mat.mtrl-sci↗

arXiv2010

Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions

A new approach for calculations of Dzyaloshinskii-Moriya interactions in molecules and crystals is proposed. It is based on the exact perturbation expansion of total energy of weak ferromagnets in the canting angle with the only assumption of local Hubbard-type interactions. This scheme leads to a simple and transparent analytical expression for Dzyaloshinskii-Moriya vector with a natural separation into spin and orbital contributions. The main problem was transferred to calculations of effective tight-binding parameters in the properly chosen basis including spin-orbit coupling. Test calculations for La$_2$CuO$_4$ give the value of canting angle in a good agreement with experimental data.

cond-mat.str-el↗

arXiv2010

Theory of optically forbidden d-d transitions in strongly correlated crystals

A general multiband formulation of linear and non-linear optical response functions for realistic models of correlated crystals is presented. Dipole forbidden d-d optical transitions originate from the vertex functions, which we consider assuming locality of irreducible four-leg vertex. The unified formulation for second- and third-order response functions in terms of the three-leg vertex is suitable for practical calculations in solids. We illustrate the general approach by consideration of intraatomic spin-flip contributions, with the energy of 2J, where J is a Hund exchange, in the simplest two-orbital model.

cond-mat.str-el↗

arXiv2010

Bending modes, elastic constants and mechanical stability of graphitic systems

The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C44. Using state-of-the-art density functional calculations, we provide the first complete determination of their elastic constants and exfoliation energies. We show that stacking misorientations lead to a severe lowering of C44 of at least one order of magnitude. The lower exfoliation energy and the lower C44 (more bending modes) suggest that flakes with random stacking should be easier to exfoliate than the ones with perfect or rhombohedral stacking. We also predict ultralow friction behaviour in turbostratic graphitic systems.

cond-mat.mtrl-sci↗

arXiv2010

Quantitative determination of spin-dependent quasiparticle lifetimes and electronic correlations in hcp cobalt

We report on a quantitative investigation of the spin-dependent quasiparticle lifetimes and electron correlation effects in ferromagnetic hcp Co(0001) by means of spin and angle-resolved photoemission spectroscopy. The experimental spectra are compared in detail to state-of-the-art many-body calculations within the dynamical mean field theory and the three-body scattering approximation, including a full calculation of the one-step photoemission process. From this comparison we conclude that although strong local many-body Coulomb interactions are of major importance for the qualitative description of correlation effects in Co, more sophisticated many-body calculations are needed in order to improve the quantitative agreement between theory and experiment, in particular concerning the linewidths. The quality of the overall agreement obtained for Co indicates that the effect of non-local correlations becomes weaker with increasing atomic number.

cond-mat.mtrl-sci↗

arXiv2010

Limits on electron quality in suspended graphene due to flexural phonons

The temperature dependence of the mobility in suspended graphene samples is investigated. In clean samples, flexural phonons become the leading scattering mechanism at temperature $T \gtrsim 10\,\,$K, and the resistivity increases quadratically with $T$. Flexural phonons limit the intrinsic mobility down to a few $\text{m}^2/\text{Vs}$ at room $T$. Their effect can be eliminated by applying strain or placing graphene on a substrate.

cond-mat.mtrl-sci↗

arXiv2010

Resonant scattering by realistic impurities in graphene

We develop a first-principles theory of resonant impurities in graphene and show that a broad range of typical realistic impurities leads to the characteristic sublinear dependence of the conductivity on the carrier concentration. By means of density functional calculations various organic groups as well as ad-atoms like H absorbed to graphene are shown to create midgap states within +-0.03eV around the neutrality point. A low energy tight-binding description is mapped out. Boltzmann transport theory as well as a numerically exact Kubo formula approach yield the conductivity of graphene contaminated with these realistic impurities in accordance with recent experiments.

cond-mat.mes-hall↗

arXiv2010

Gauge fields in graphene

The physics of graphene is acting as a bridge between quantum field theory and condensed matter physics due to the special quality of the graphene quasiparticles behaving as massless two dimensional Dirac fermions. Moreover, the particular structure of the 2D crystal lattice sets the arena to study and unify concepts from elasticity, topology and cosmology. In this paper we analyze these connections combining a pedagogical, intuitive approach with a more rigorous formalism when required.

cond-mat.mes-hall↗

arXiv2010

First-principles Theory of Nonlocal Screening in Graphene

Using the quasiparticle self-consistent GW (QSGW) and local-density (LD) approximations, we calculate the q-dependent static dielectric function, and derive an effective 2D dielectric function corresponding to screening of point charges. In the q-to-0 limit, the 2D function is found to scale approximately as the square root of the macroscopic dielectric function. Its value is ~4, a factor approximately 1.5 larger than predictions of Dirac model. Both kinds of dielectric functions depend strongly on q, in contrast with the Dirac model. The QSGW approximation is shown to describe QP levels very well, with small systematic errors analogous to bulk sp semiconductors. Local-field effects are rather more important in graphene than in bulk semiconductors.

cond-mat.mes-hall↗

arXiv2010

Non-spherical shapes of capsules within a fourth-order curvature model

We minimize a discrete version of the fourth-order curvature based Landau free energy by extending Brakke's Surface Evolver. This model predicts spherical as well as non-spherical shapes with dimples, bumps and ridges to be the energy minimizers. Our results suggest that the buckling and faceting transitions, usually associated with crystalline matter, can also be an intrinsic property of non-crystalline membranes.

cond-mat.soft↗

arXiv2010

Density of states and zero Landau level probed through capacitance of graphene

We report capacitors in which a finite electronic compressibility of graphene dominates the electrostatics, resulting in pronounced changes in capacitance as a function of magnetic field and carrier concentration. The capacitance measurements have allowed us to accurately map the density of states D, and compare it against theoretical predictions. Landau oscillations in D are robust and zero Landau level (LL) can easily be seen at room temperature in moderate fields. The broadening of LLs is strongly affected by charge inhomogeneity that leads to zero LL being broader than other levels.

cond-mat.mes-hall↗

arXiv2010

Many-body orbital paramagnetism in doped graphene sheets

The orbital magnetic susceptibility (OMS) of a gas of noninteracting massless Dirac fermions is zero when the Fermi energy is away from the Dirac point. Making use of diagrammatic perturbation theory, we calculate exactly the OMS of massless Dirac fermions to first order in the Coulomb interaction demonstrating that it is finite and positive. Doped graphene sheets are thus unique systems in which the OMS is completely controlled by many-body effects.

cond-mat.mes-hall↗

arXiv2010

Atomistic simulations of structural and thermodynamic properties of bilayer graphene

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of lattice parameter, bending rigidity and high temperature heat capacity as well as the correlation function of out-of-plane atomic displacements. The thermal expansion coefficient changes sign from negative to positive above $\approx 400$ K, which is lower than previously found for single layer graphene and close to the experimental value of bulk graphite. The bending rigidity is twice as large than for single layer graphene, making the out-of-plane fluctuations smaller. The crossover from correlated to uncorrelated out-of-plane fluctuations of the two carbon planes occurs for wavevectors shorter than $\approx 3$ nm$^{-1}$

cond-mat.mtrl-sci↗

arXiv2010

A new route towards uniformly functionalized single-layer graphene

It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl groups decreases the bonding energy by a factor of approximately ten. This means that the functionalized monolayer in the latter case can be easily separated by mild sonication. According to our computational results, such layers can be cleaned up to pure graphene, as well as functionalized further up to 25% coverage, without essential difficulties. The energy gap within the interval from 0.5 to 3 eV can be obtained by such one-side funtionalization using different chemical species.

cond-mat.mes-hall↗

arXiv2010

Orbitally controlled Kondo effect of Co ad-atoms on graphene

Based on ab-initio calculations we identify possible scenarios for the Kondo effect due to Co ad-atoms on graphene. General symmetry arguments show that for magnetic atoms in high-symmetry positions, the Kondo effect in graphene is controlled not only by the spin but also by the orbital degree of freedom. For a Co atom absorbed on top of a carbon atom, the Kondo effect is quenched by spin-orbit coupling below an energy scale of $\sim 15$\,K. For Co with spin $S=1/2$ located in the center of a hexagon, an SU(4) Kondo model describes the entanglement of orbital moment and spin at higher energies, while below \sim 60$\,meV spin-orbit coupling leads to a more conventional SU(2) Kondo effect. The interplay of the orbital Co physics and the peculiar band-structure of graphene is directly accessible in Fourier transform tunneling spectroscopy or in the gate-voltage dependence of the Kondo temperature displaying a very strong, characteristic particle-hole asymmetry.

cond-mat.str-el↗

arXiv2010

The Effect of Cluster Formation on Graphene Mobility

We investigate the effect of gold (Au) atoms in the form of both point-like charged impurities and clusters on the transport properties of graphene. Cryogenic deposition (18 K) of Au decreases the mobility and shifts the Dirac point in a manner that is consistent with scattering from point-like charged impurities. Increasing the temperature to room temperature promotes the formation of clusters, which is verified with atomic force microscopy. We find that for a fixed amount of Au impurities, the formation of clusters enhances the mobility and causes the Dirac point to shift back towards zero.

cond-mat.mes-hall↗

arXiv2010

Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study

The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown that the van der Waals interaction plays a crucial role in the formation of chemical bonding between graphene and halogen molecules, and is therefore important for a proper description of adsorption in this system. In-plane orientation of the molecules has been found to be more stable than the orientation perpendicular to the graphene layer. In the cases of F$_2$, Br$_2$ and I$_2$ we also found an ionic contribution to the binding energy, slowly vanishing with distance. Analysis of the electronic structure shows that ionic interaction arises due to the charge transfer from graphene to the molecules. Furthermore, we found that the increase of impurity concentration leads to the conduction band formation in graphene due to interaction between halogen molecules. In addition, graphite intercalation by halogen molecules has been investigated. In the presence of halogen molecules the binding between graphite layers becomes significantly weaker, which is in accordance with the results of recent experiments on sonochemical exfoliation of intercalated graphite.

cond-mat.mes-hall↗

arXiv2010

Stable and fast semi-implicit integration of the stochastic Landau-Lifshitz equation

We propose new semi-implicit numerical methods for the integration of the stochastic Landau-Lifshitz equation with built-in angular momentum conservation. The performance of the proposed integrators is tested on the 1D Heisenberg chain. For this system, our schemes show better stability properties and allow us to use considerably larger time steps than standard explicit methods. At the same time, these semi-implicit schemes are also of comparable accuracy to and computationally much cheaper than the standard midpoint implicit method. The results are of key importance for atomistic spin dynamics simulations and the study of spin dynamics beyond the macro spin approximation.

cond-mat.mes-hall↗