arXiv subjects

M. I. Katsnelson

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

At least 199 records · Page 11Linked to original sources

arXiv2013

Unruh effect in vacua with anisotropic scaling: Applications to multilayer graphene

We extend the calculation of the Unruh effect to the universality classes of quantum vacua obeying topologically protected invariance under anisotropic scaling ${\bf r} \rightarrow b {\bf r}$, $t \rightarrow b^z t$. Two situations are considered. The first one is related to the accelerated detector which detects the electron - hole pairs. The second one is related to the system in external electric field, when the electron - hole pairs are created due to the Schwinger process. As distinct from the Unruh effect in relativistic systems (where $z=1$) the calculated radiation is not thermal, but has properties of systems in the vicinity of quantum criticality. The vacuum obeying anisotropic scaling can be realized, in particular, in multilayer graphene with the rhombohedral stacking. Opportunities of the experimental realization of Unruh effect in this situation are discussed.

cond-mat.mes-hall↗

arXiv2013

Dual origin of defect magnetism in graphene and its reversible switching by molecular doping

A possibility to control magnetic properties by using electric fields is one of the most desirable characteristics for spintronics applications. Finding a suitable material remains an elusive goal, with only a few candidates found so far. Graphene is one of them and offers a hope due to its weak spin-orbit interaction, the ability to control electronic properties by the electric field effect and the possibility to introduce paramagnetic centres such as vacancies and adatoms. Here we show that adatoms magnetism in graphene is itinerant and can be controlled by doping, so that magnetic moments can be switched on and off. The much-discussed vacancy magnetism is found to have a dual origin, with two approximately equal contributions: one coming from the same itinerant magnetism and the other due to broken bonds. Our work suggests that magnetic response of graphene can be controlled by the field effect, similar to its transport and optical properties, and that spin diffusion length can be significantly enhanced above a certain carrier density.

cond-mat.mes-hall↗

arXiv2013

Semiclassical theory of potential scattering for massless Dirac fermions

In this paper we study scattering of two-dimensional massless Dirac fermions by a potential that depends on a single Cartesian variable. Depending on the energy of the incoming particle and its angle of incidence, there are three different regimes of scattering. To find the reflection and transmission coefficients in these regimes, we apply the Wentzel-Kramers-Brillouin (WKB), also called semiclassical, approximation. We use the method of comparison equations to extend our prediction to nearly normal incidence, where the conventional WKB method should be modified due to the degeneracy of turning points. We compare our results to numerical calculations and find good agreement.

cond-mat.mes-hall↗

arXiv2013

Effects of structural and chemical disorders on the visible/UV spectra of carbonaceous interstellar grains

The recent spectacular progress in the experimental and theoretical understanding of graphene, the basic constituent of graphite, is applied here to compute, from first principles, the UV extinction of nano-particles made of stacks of graphene layers. The theory also covers cases where graphene is affected by structural, chemical or orientation disorder, each disorder type being quantitatively defined by a single parameter. The extinction bumps carried by such model materials are found to have positions and widths falling in the same range as the known astronomical 2175 Åfeatures: as the disorder parameter increases, the bump width increases from 0.85 to 2.5 $μ$m$^{-1}$, while its peak position shifts from 4.65 to 4.75 $μ$m$^{-1}$. Moderate degrees of disorder are enough to cover the range of widths of the vast majority of observed bumps (0.75 to 1.3 $μ$m$^{-1}$). Higher degrees account for outliers, also observed in the sky. The introduction of structural or chemical disorder amounts to changing the initial $sp^{2}$ bondings into $sp^{3}$ or $sp^{1}$, so the optical properties of the model material become similar to those of the more or less amorphous carbon-rich materials studied in the laboratory: a-C, a-C:H, HAC, ACH, coals etc. The present treatment thus bridges gaps between physically different model materials.

astro-ph.GA↗

arXiv2013

Non-local correlation effects and metal-insulator transition in the s-d exchange model

The metal-insulator transition within the s-d exchange model is studied by the Dynamical Mean Field Theory and Dual Fermion approaches. The latter takes into account nonlocal correlation effects which are shown to be essential. In particular, the critical values of the s-d exchange coupling constant for these two methods turn out to be different by a factor of more than two (for the case of square lattice and spin 1/2 localized electrons). The calculations were performed using a Continuous-Time Quantum Monte Carlo method. The difference of the quantum spin-1/2 case and the classical-spin case is discussed. For the quantum case the sign of s-d exchange coupling constant is relevant which demonstrates an importance of the Kondo effect.

cond-mat.str-el↗

arXiv2013

Structure and magnetism of disordered carbon

Motivated by the observation of ferromagnetism in carbon foams, a massive search for (meta)stable disorder structures of elemental carbon is performed by a generate and test approach. We use the Density Functional based program SIESTA to optimize the structures and calculate the electronic spectra and spin densities. About 1% of the 24000 optimized structures presents magnetic moments, a necessary but not sufficient condition for intrinsic magnetic order. We analyze the results using elements of graph theory. Although the relation between structure and the occurrence of magnetic moments is not yet fully clarified, we give some minimal requirements for this possibility, such as the existence of three-fold coordinated atoms surrounded by four-fold coordinated atoms. We discuss in detail the most promising structures.

cond-mat.mes-hall↗

arXiv2013

Effect of magnetism on kinetics of "gamma"-"alpha" transformation and pattern formation in iron

Kinetics of polymorphous "gamma"-"alfa" transformation in Fe is studied numerically within a model taking into account both lattice and magnetic degrees of freedom, based on first-principle calculations of the total energy for different magnetic states. It is shown that magnetoelastic phenomena, namely, a strong sensitivity of the potential relief along the Bain deformation path to the magnetic state, are crucial for the picture of the transformation. With the temperature increase, a scenario of the phase transformation evolves from a homogeneous lattice instability at T Ms. In the latter case, a stage of formation of a tweed-like structure occurs, with a strong short-range order and slow interphase fluctuations.

cond-mat.mtrl-sci↗

arXiv2013

Quantized coexisting electrons and holes in graphene measured using temperature dependent magneto-transport

We present temperature-dependent magneto-transport experiments around the charge neutrality point in graphene and determine the amplitude of potential fluctuations $s$ responsible for the formation of electron-hole puddles. The experimental value $s \approx 20$ meV is considerably larger than in conventional semiconductors which implies a strong localization of charge carriers observable up to room temperature. Surprisingly, in the quantized regime, the Hall resistivity overshoots the highest plateau values at high temperatures. We demonstrate by model calculations that such a peculiar behavior is expected in any system with coexisting electrons and holes when the energy spectrum is quantized and the carriers are partially localized.

cond-mat.mes-hall↗

arXiv2013

Euler - Heisenberg effective action and magnetoelectric effect in multilayer graphene

The low energy effective field model for the multilayer graphene (at ABC stacking) is considered. We calculate the effective action in the presence of constant external magnetic field $B$ (normal to the graphene sheet). We also calculate the first two corrections to this effective action caused by the in-plane electric field $E$ at $E/B \ll 1$ and discuss the magnetoelectric effect. In addition, we calculate the imaginary part of the effective action in the presence of constant electric field $E$ and the lowest order correction to it due to the magnetic field ($B/E \ll 1$).

cond-mat.mes-hall↗

arXiv2013

Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene

Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under stress can be related to the anomalous thermal expansion via a simple model based in classical Elasticity Theory [Phys. Rev. B 86, 144103]. Under compression, flexural modes are responsible for a long wavelength rippling with a large amplitude and a marked anharmonic behavior. This is compared with corrugations created by thermal fluctuations and the adsorption of a light impurity (hydrogen). Typical values for the later are in the sub-Angstrom regime, while maximum corrugations associated to bending modes quickly increase up to a few Angstroms under a compressive stress, due to the intrinsic instability of flexural modes

cond-mat.mtrl-sci↗

arXiv2013

Unified character of correlation effects in unconventional Pu-based superconductors and δ-Pu

Electronic structure calculations combining the local-density approximation with an exact diagonalization of the Anderson impurity model show an intermediate 5f^5-5f^6-valence ground state and delocalization of the 5f^5 multiplet of the Pu atom 5f-shell in PuCoIn_5, PuCoGa_5, and δ-Pu. The 5f-local magnetic moment is compensated by a moment formed in the surrounding cloud of conduction electrons. For PuCoGa_5 and δ-Pu the compensation is complete and the Anderson impurity ground state is a singlet. For PuCoIn_5 the compensation is partial and the Pu ground state is magnetic. We suggest that the unconventional d-wave superconductivity is likely mediated by the 5f-states antiferromagnetic fluctuations in PuCoIn_5, and by valence fluctuations in PuCoGa_5.

cond-mat.str-el↗

arXiv2012

Electronic Properties of Disordered Graphene Antidot Lattices

Regular nanoscale perforations in graphene (graphene antidot lattices, GAL) are known to lead to a gap in the energy spectrum, thereby paving a possible way towards many applications. This theoretical prediction relies on a perfect placement of identical perforations, a situation not likely to occur in the laboratory. Here, we present a systematic study of the effects of disorder in GALs. We consider both geometric and chemical disorder, and evaluate the density-of-states as well as the optical conductivity of disordered GALs. The theoretical method is based on an efficient algorithm for solving the time-dependent Schr{ö}dinger equation in a tight-binding representation of the graphene sheet [S. Yuan et al., Phys. Rev. B 82, 115448 (2010)], which allows us to consider GALs consisting of 6400 $\times$ 6400 carbon atoms. The central conclusion for all kinds of disorder is that the gaps found for pristine GALs do survive at a considerable amount of disorder, but disappear for very strong disorder. Geometric disorder is more detrimental to gap formation than chemical disorder. The optical conductivity shows a low-energy tail below the pristine GAL band gap due to disorder-introduced transitions.

cond-mat.mes-hall↗

arXiv2012

Electronic, Magnetic and Transport Properties of Graphene Ribbons Terminated by Nanotubes

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and metallic or half-metallic character, depending on the symmetry of the junction. These properties have potential for spin valve and spin filter devices with advantages over other proposed systems. Edges with zigzag nanotubes are either metallic or semiconducting without affecting the intrinsic mobility of the ribbon. By varying the type and size of the nanotubes and ribbons offers the possibility to tailor the magnetic and transport properties, making these systems very promising for applications.

cond-mat.mes-hall↗

arXiv2012

Enhanced Screening in Chemically Functionalized Graphene

Resonant scatterers such as hydrogen adatoms can strongly enhance the low energy density of states in graphene. Here, we study the impact of these impurities on the electronic screening. We find a two-faced behavior: Kubo formula calculations reveal an increased dielectric function $\varepsilon$ upon creation of midgap states but no metallic divergence of the static $\varepsilon$ at small momentum transfer $q\to 0$. This bad metal behavior manifests also in the dynamic polarization function and can be directly measured by means of electron energy loss spectroscopy. A new length scale $l_c$ beyond which screening is suppressed emerges, which we identify with the Anderson localization length.

cond-mat.mes-hall↗

arXiv2012

Scattering by flexural phonons in suspended graphene under back gate induced strain

We have studied electron scattering by out-of-plane (flexural) phonon modes in doped suspended graphene and its effect on charge transport. In the free-standing case (absence of strain) the flexural branch shows a quadratic dispersion relation, which becomes linear at long wavelength when the sample is under tension due to the rotation symmetry breaking. In the non-strained case, scattering by flexural phonons is the main limitation to electron mobility. This picture changes drastically when strains above $\bar{u}=10^{-4} n(10^{12}\,\text{cm}^{-2})$ are considered. Here we study in particular the case of back gate induced strain, and apply our theoretical findings to recent experiments in suspended graphene.

cond-mat.mtrl-sci↗

arXiv2012

Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective

In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure of graphene is modeled by a planar hydrocarbon cluster (C$_{24}$H$_{12}$). Systematic treatment of the electron correlations and the possibility to study excited states allow us to reproduce the potential energy curves for different electronic configurations of Co. We find that upon approaching the surface, the ground-state configuration of Co undergoes several transitions, giving rise to two stable states. The first corresponds to the physisorption of the adatom in the high-spin $3d^74s^2$ ($S=3/2$) configuration, while the second results from the chemical bonding formed by strong orbital hybridization, leading to the low-spin $3d^9$ ($S=1/2$) state. Due to the instability of the $3d^9$ configuration, the adsorption energy of Co is small in both cases and does not exceed 0.35 eV. We analyze the obtained results in terms of a simple model Hamiltonian that involves Coulomb repulsion ($U$) and exchange coupling ($J$) parameters for the 3$d$ shell of Co, which we estimate from first-principles calculations. We show that while the exchange interaction remains constant upon adsorption ($\simeq1.1$ eV), the Coulomb repulsion significantly reduces for decreasing distances (from 5.3 to 2.6$\pm$0.2 eV). The screening of $U$ favors higher occupations of the 3$d$ shell and thus is largely responsible for the interconfigurational transitions of Co. Finally, we discuss the limitations of the approaches that are based on density functional theory with respect to transition metal atoms on graphene, and we conclude that a proper account of the electron correlations is crucial for the description of adsorption in such systems.

cond-mat.mtrl-sci↗

arXiv2012

Effect of impurities on growth and morphology of cementite nanowires

Effects of doping on morphology of iron carbide (cementite) nanowires have been explored by first principle electronic structure calculations. We examined the role of several realistic impurities (Si, Mn, V, P and S) in the formation energies of the cementite nanowires with different sizes and morphologies. It is shown that the presence of the impurities decreases the formation energy and can switch the preferable axis of the cementite nanowire growth. The conditions of the formation and decomposition of cementite nanowires in steels are also discussed.

cond-mat.mtrl-sci↗

arXiv2012

Strong Coulomb drag and broken symmetry in double-layer graphene

Spatially separated electron systems remain strongly coupled by electron-electron interactions even when they cannot exchange particles, provided that the layer separation d is comparable to a characteristic distance l between charge carriers within layers. One of the consequences of this remote coupling is a phenomenon called Coulomb drag, in which an electric current passed through one of the layers causes frictional charge flow in the other layer. Previously, only the regime of weak (d>>l) to intermediate (d ~ l) coupling could be studied experimentally. Here we use graphene-BN heterostructures with d down to 1 nm to probe interlayer interactions and Coulomb drag in the limit d<<l where the two Dirac liquids effectively nest within the same plane, but still can be tuned and measured independently. The strongly interacting regime reveals many unpredicted features that are qualitatively different from those observed previously. In particular, although drag vanishes because of electron-hole symmetry when either layer is neutral, we find that drag is at its strongest when /both/ layers are neutral. Under this circumstance, drag is positive in zero magnetic field but changes its sign and rapidly grows in strength with field. The drag remains strong at room temperature. The broken electron-hole symmetry is attributed to mutual polarization of closely-spaced interacting layers. The two-fluid Dirac system offers a large parameter space for further investigation of strong interlayer interaction phenomena.

cond-mat.mes-hall↗