arXiv subjects

M. I. Katsnelson

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

At least 325 records · Page 18Linked to original sources

arXiv2007

Half-metallic ferromagnets: From band structure to many-body effects

A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances are promising magnetic materials for applications in spintronics (i.e., spin-dependent electronics). Classification of HMF by the peculiarities of their electronic structure and chemical bonding is discussed. Effects of electron-magnon interaction in HMF and their manifestations in magnetic, spectral, thermodynamic, and transport properties are considered. Especial attention is paid to appearance of non-quasiparticle states in the energy gap, which provide an instructive example of essentially many-body features in the electronic structure. State-of-art electronic calculations for correlated $d$-systems is discussed, and results for specific HMF (Heusler alloys, zinc-blende structure compounds, CrO$_{2},$ Fe$_{3}$O$_{4}$) are reviewed.

cond-mat.mtrl-sci↗

arXiv2007

Magnetic Correlations at Graphene Edges

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 Å$^2$ and a spin-collinear domain wall creation energy $E_dw$ = 114 meV accompanied by low magnetic anisotropy. Above the crossover temperature $T_x \approx$10 K the spin correlation length $ξ\propto T^{-1}$ limits the long-range magnetic order to ~1 nm at 300 K while below $T_x$ it grows exponentially with decreasing temperature. We discuss possible ways of increasing the range of magnetic order and effects of edge roughness on it.

cond-mat.mtrl-sci↗

arXiv2007

Magnetism and local distortions near carbon impurity in $γ$-iron

Local perturbations of crystal and magnetic structure of $γ$-iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is shown that the carbon impurity creates locally a region of ferromagnetic ordering with substantial tetragonal distortions. Exchange integrals and solution enthalpy are calculated, the latter being in a very good agreement with experimental data. Effect of the local distortions on the carbon-carbon interactions in $γ$-iron is discussed.

cond-mat.mtrl-sci↗

arXiv2007

Intrinsic nanoscale inhomogeneity in ordering systems due to elastic-mediated interactions

Phase diagram and pattern formation in two-dimensional Ising model with coupling between order parameter and lattice vibrations is investigated by Monte-Carlo simulations. It is shown that if the coupling is strong enough (or phonons are soft enough) a short-range order exists in disordered phase for a broader temperature interval. Different types of this short-range order (stripe-like, checkboard-like, etc.) depending on the temperature and model parameters are investigated. With further increase of the coupling, a reconstruction of the ground state happens and new ordered phases appear at low enough temperatures.

cond-mat.stat-mech↗

arXiv2007

Generalized kinetic equations for charge carriers in graphene

A system of generalized kinetic equations for the distribution functions of two-dimensional Dirac fermions scattered by impurities is derived in the Born approximation with respect to short-range impurity potential. It is proven that the conductivity following from classical Boltzmann equation picture, where electrons or holes have scattering amplitude reduced due chirality, is justified except for an exponentially narrow range of chemical potential near the conical point. When in this range, creation of infinite number of electron-hole pairs related to quasi-relativistic nature of electrons in graphene results in a renormalization of minimal conductivity as compared to the Boltzmann term and logarithmic corrections in the conductivity similar to the Kondo effect.

cond-mat.mes-hall↗

arXiv2007

Quantum-Hall activation gaps in graphene

We have measured the quantum-Hall activation gaps in graphene at filling factors $ν=2$ and $ν=6$ for magnetic fields up to 32 T and temperatures from 4 K to 300 K. The $ν=6$ gap can be described by thermal excitation to broadened Landau levels with a width of 400 K. In contrast, the gap measured at $ν=2$ is strongly temperature and field dependent and approaches the expected value for sharp Landau levels for fields $B > 20$ T and temperatures $T > 100$ K. We explain this surprising behavior by a narrowing of the lowest Landau level.

cond-mat.mes-hall↗

arXiv2007

Electron scattering on microscopic corrugations in graphene

We discuss various scattering mechanisms for Dirac fermions in single-layer graphene. It is shown that scattering on a short-range potential (due to, for example, neutral impurities) is mostly irrelevant for electronic quality of graphene, which is likely to be controlled by charged impurities and ripples (microscopic corrugations of a graphene sheet). The latter are an inherent feature of graphene due to its two-dimensional nature and can also be an important factor in defining the electron mean free path. We show that certain types of ripples create a long-range scattering potential, similar to Coulomb scatterers, and result in charge-carrier mobility practically independent on carrier concentration, in agreement with experimental observations.

cond-mat.mes-hall↗

arXiv2007

Scattering of charge carriers by point defects in bilayer graphene

Theory of scattering of massive chiral fermions in bilayer graphene by radial symmetric potential is developed. It is shown that in the case when the electron wavelength is much larger than the radius of the potential the scattering cross-section is proportional to the electron wavelength. This leads to the mobility independent on the electron concentration. In contrast with the case of single-layer, neutral and charged defects are, in general, equally relevant for the resistivity of the bilayer graphene.

cond-mat.mes-hall↗

arXiv2007

Atomic Collapse and Quasi-Rydberg States in Graphene

Charge impurities in graphene can host an infinite family of Rydberg-like resonance states of massless Dirac particles. These states, appearing for supercritical charge, are described by Bohr-Sommerfeld quantization of collapsing classical trajectories that descend on point charge, in analogy to Rydberg states relation with planetary orbits. We argue that divalent and trivalent charge impurities in graphene is an ideal system for realization of this atomic collapse regime. Strong coupling of these states to the Dirac continuum via Klein tunneling leads to striking resonance effects with direct signatures in transport, local properties and enhancement of the Kondo effect.

cond-mat.mes-hall↗

arXiv2007

Cluster Dual Fermion Approach to Nonlocal Correlations

We formulate a general cluster Dual Fermion Approach to nonlocal correlations in crystals. The scheme allows the treatment of long-range correlations beyond cluster DMFT and nonlocal effects in realistic calculations of multiorbital systems. We show that the the simplest approximation exactly corresponds to free cluster DMFT. We further consider the relation between the two-particle Green functions in real and dual variables. We apply this approach by calculating the Green function of the Hubbard model in one dimension starting from the two-site cluster DMFT solution. The result agrees well with the Green function obtained from a DMRG calculation.

cond-mat.str-el↗

arXiv2007

Vacuum Polarization and Screening of Supercritical Impurities in Graphene

Screening of charge impurities in graphene is analyzed using the exact solution for vacuum polarization obtained from the massless Dirac-Kepler problem. For the impurity charge below certain critical value no density perturbation is found away from the impurity, in agreement with the linear response theory result. For supercritical charge, however, the polarization distribution is shown to have a power law profile, leading to screening of the excess charge at large distances. The Dirac-Kepler scattering states give rise to standing wave oscillations in the local density of states which appear and become prominent in the supercritical regime.

cond-mat.mes-hall↗

arXiv2007

Anomalous thermal expansion in $α$-titanium

We provide a complete quantitative explanation for the anisotropic thermal expansion of hcp Ti at low temperature. The observed negative thermal expansion along the c-axis is reproduced theoretically by means of a parameter free theory which involves both the electron and phonon contributions to the free energy. The thermal expansion of titanium is calculated and found to be negative along the c-axis for temperatures below $\sim$ 170 K, in good agreement with observations. We have identified a saddle-point Van Hove singularity near the Fermi level as the main reason for the anisotropic thermal expansion in $α-$titanium.

cond-mat.mtrl-sci↗

arXiv2007

Slow dynamics in a model of the cellulose network

We present numerical simulations of a model of cellulose consisting of long stiff rods, representing cellulose microfibrils, connected by stretchable crosslinks, representing xyloglucan molecules, hydrogen bonded to the microfibrils. Within a broad range of temperature the competing interactions in the resulting network give rise to a slow glassy dynamics. In particular, the structural relaxation described by orientational correlation functions shows a logarithmic time dependence. The glassy dynamics is found to be due to the frustration introduced by the network of xyloglucan molecules. Weakening of interactions between rod and xyloglucan molecules results in a more marked reorientation of cellulose microfibrils, suggesting a possible mechanism to modify the dynamics of the plant cell wall.

cond-mat.dis-nn↗

arXiv2007

Graphene: new bridge between condensed matter physics and quantum electrodynamics

Graphene is the first example of truly two-dimensional crystals - it's just one layer of carbon atoms. It turns out to be a gapless semiconductor with unique electronic properties resulting from the fact that charge carriers in graphene demonstrate charge-conjugation symmetry between electrons and holes and possess an internal degree of freedom similar to ``chirality'' for ultrarelativistic elementary particles. It provides unexpected bridge between condensed matter physics and quantum electrodynamics (QED). In particular, the relativistic Zitterbewegung leads to the minimum conductivity of order of conductance quantum $e^2/h$ in the limit of zero doping; the concept of Klein paradox (tunneling of relativistic particles) provides an essential insight into electron propagation through potential barriers; vacuum polarization around charge impurities is essential for understanding of high electron mobility in graphene; index theorem explains anomalous quantum Hall effect.

cond-mat.mes-hall↗

arXiv2007

Conductance quantization in graphene nanoribbons: Adiabatic approximation

A theory of electron states for graphene nanoribbons with a smoothly varying width is developed. It is demonstrated that the standard adiabatic approximation allowing to neglect the mixing of different standing waves is more restrictive for the massless Dirac fermions in graphene than for the conventional electron gas. For the case of zigzag boundary conditions, one can expect a well-pronounced conductance quantization only for highly excited states. This difference is related to the relativistic Zitterbewegung effect in graphene.

cond-mat.mes-hall↗

arXiv2007

Dual fermion approach to nonlocal correlations in the Hubbard model

A new diagrammatic technique is developed to describe nonlocal effects (e.g., pseudogap formation) in the Hubbard-like models. In contrast to cluster approaches, this method utilizes an exact transition to the dual set of variables, and 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 weak-coupling (band) and atomic limits. The antiferromagnetic pseudogap formation in the Hubbard model is correctly reproduced by just the lowest-order diagrams.

cond-mat.str-el↗

arXiv2007

Intrinsic ripples in graphene

The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled. These dangerous fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes making that a two-dimensional membrane can exist but should present strong height fluctuations. The discovery of graphene, the first truly 2D crystal and the recent experimental observation of ripples in freely hanging graphene makes these issues especially important. Beside the academic interest, understanding the mechanisms of stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest for its unusual Dirac spectrum and electronic properties. Here we address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon. We find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 Åwhich is compatible with experimental findings (50-100 Å) but not with the current understanding of stability of flexible membranes. This unexpected result seems to be due to the multiplicity of chemical bonding in carbon.

cond-mat.mtrl-sci↗

arXiv2007

Evolution of a quantum spin system to its ground state: Role of entanglement and interaction symmetry

We study the decoherence of two ferro- and antiferromagnetically coupled spins that interact with a frustrated spin-bath environment in its ground state. The conditions under which the two-spin system relaxes from the initial spin-up - spin-down state towards its ground state are determined. It is shown that the two-spin system relaxes to its ground state for narrow ranges of the model parameters only. It is demonstrated that the symmetry of the coupling between the two-spin system and the environment has an important effect on the relaxation process. In particular, we show that if this coupling conserves the magnetization, the two-spin system readily relaxes to its ground state whereas a non-conserving coupling prevents the two-spin system from coming close to its ground state.

cond-mat.other↗