arXiv subjects

M. I. Katsnelson

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

At least 181 records · Page 10Linked to original sources

arXiv2014

First-principles modelling of magnetic excitations in Mn12

We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with local correlation effects being taken into account within the local density approximation plus U (LDA+U) approach. Using the magnetic force theorem, we have calculated the interatomic isotropic and anisotropic exchange interactions and full tensors of single-ion anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM) interaction parameters turned out to be unusually large, reflecting a low symmetry of magnetic pairs in molecules, in comparison with bulk crystals. Based on these results we predict a distortion of ferrimagnetic ordering due to DM interactions. Further, we use an exact diagonalization approach allowing to work with as large Hilbert space dimension as 10^8 without any particular symmetry (the case of the constructed magnetic model). Based on the computational results for the excitation spectrum, we propose a distinct interpretation of the experimental inelastic neutron scattering spectra.

cond-mat.str-el↗

arXiv2014

Quantum theory as the most robust description of reproducible experiments

It is shown that the basic equations of quantum theory can be obtained from a straightforward application of logical inference to experiments for which there is uncertainty about individual events and for which the frequencies of the observed events are robust with respect to small changes in the conditions under which the experiments are carried out.

quant-ph↗

arXiv2014

Spin relaxation related to the edge scattering in graphene

We discuss the role of spin-flip scattering of electrons from the magnetized edges in graphene nanoribbons. The spin-flip scattering is associated with strong fluctuations of the magnetic moments at the edge. Using the Boltzmann equation approach, which is valid for not too narrow nanoribbons, we calculate the spin relaxation time in the case of Berry-Mondragon and zigzag graphene edges. We also consider the case of ballistic nanoribbons characterized by very long momentum relaxation time in the bulk, when the main source of momentum and spin relaxation is the spin-dependent scattering at the edges. We found that in the case of zigzag edges, an anomalous spin diffusion is possible, which is related to very weak spin-flip scattering of electrons gliding along the nanoribbon edge.

cond-mat.mes-hall↗

arXiv2014

Twisted magnetic patterns: Exploring the Dzyaloshinskii--Moriya vector

Magnetism - the spontaneous alignment of atomic moments in a material - is driven by quantum-mechanical `exchange' interactions which operate over atomic distances as a result of the fundamental symmetry of electrons. Currently, one of the most active fields of condensed matter physics involves the study of magnetic interactions that cause, or are caused by a twisting of nearby atoms. This can lead to the magnetoelectric effect that couples electric and magnetic properties, and is predicted to play a prominent role in future technology. Here, we discuss the complex relativistic interplay between magnetism and atomic crystal structure in a class of materials called `weak ferromagnets'. The sign of the underpinning Dzyaloshinskii--Moriya interaction has been determined for the first time, by using synchrotron radiation to study iron borate (FeBO3). We present a novel experimental technique based on interference between two x-ray scattering processes (one acts as a reference wave) which we combine with a second unusual approach of turning the atomic antiferromagnetic motif with a small magnetic field. We show that the experimental results provide a clear validation of state-of-the-art theoretical calculations. These experimental and theoretical approaches open up new possibilities for exploring, modelling and exploiting novel magnetic and magnetoelectric materials.

cond-mat.str-el↗

arXiv2014

Electronic correlations determine the phase stability of iron up to the melting temperature

We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T$_1$) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the $α$-to-$γ$ and $γ$-to-$δ$ phase transformations in iron. The high-temperature bcc phase is found to be highly anharmonic and appears to be stabilized by the lattice entropy.

cond-mat.str-el↗

arXiv2014

Commensurate-incommensurate transition for graphene on hexagonal boron nitride

When a crystal is subjected to a periodic potential, under certain circumstances (such as when the period of the potential is close to the crystal periodicity; the potential is strong enough, etc.) it might adjust itself to follow the periodicity of the potential, resulting in a, so called, commensurate state. Such commensurate-incommensurate transitions are ubiquitous phenomena in many areas of condensed matter physics: from magnetism and dislocations in crystals, to vortices in superconductors, and atomic layers adsorbed on a crystalline surface. Of particular interest might be the properties of topological defects between the two commensurate phases: solitons, domain walls, and dislocation walls. Here we report a commensurate-incommensurate transition for graphene on top of hexagonal boron nitride (hBN). Depending on the rotational angle between the two hexagonal lattices, graphene can either stretch to adjust to a slightly different hBN periodicity (the commensurate state found for small rotational angles) or exhibit little adjustment (the incommensurate state). In the commensurate state, areas with matching lattice constants are separated by domain walls that accumulate the resulting strain. Such soliton-like objects present significant fundamental interest, and their presence might explain recent observations when the electronic, optical, Raman and other properties of graphene-hBN heterostructures have been notably altered.

cond-mat.mes-hall↗

arXiv2014

Topological matter: graphene and superfluid 3He

Physics of graphene and physics of superfluid phases of 3He have many common features. Both systems are topological materials where quasiparticles behave as relativistic massless (Weyl, Majorana or Dirac) fermions. We formulate the points where these features are overlapping. This will allow us to use graphene for study the properties of superfluid 3He, to use superfluid 3He for study the properties of graphene, and to use the combination to study the physics of topological quantum vacuum. We suggest also some particular experiments with superfluid 3He using graphene as an atomically thin membrane impenetrable for He atoms but allowing for spin, momentum and energy transfer.

cond-mat.mes-hall↗

arXiv2013

Doping Mechanisms in Graphene-MoS2 Hybrids

We present a joint theoretical and experimental investigation of charge doping and electronic potential landscapes in hybrid structures composed of graphene and semiconducting single layer MoS2. From first-principles simulations we find electron doping of graphene due to the presence of rhenium impurities in MoS2. Furthermore, we show that MoS2 edges give rise to charge reordering and a potential shift in graphene, which can be controlled through external gate voltages. The interplay of edge and impurity effects allows the use of the graphene-MoS2 hybrid as a photodetector. Spatially resolved photocurrent signals can be used to resolve potential gradients and local doping levels in the sample.

cond-mat.mes-hall↗

arXiv2013

Giant magneto-drag in graphene at charge neutrality

We report experimental data and theoretical analysis of Coulomb drag between two closely positioned graphene monolayers in weak magnetic field. Close enough to the neutrality point, coexistence of electrons and holes in each layer leads to a dramatic increase of the drag resistivity. Away from charge neutrality, we observe non-zero Hall drag. The observed phenomena are explained by decoupling of electric and quasiparticle currents which are orthogonal at charge neutrality. The sign of magneto-drag depends on the energy relaxation rate and geometry of the sample.

cond-mat.mes-hall↗

arXiv2013

Zero modes in magnetic systems: general theory and an efficient computational scheme

The presence of topological defects in magnetic media often leads to normal modes with zero frequency (zero modes). Such modes are crucial for long-time behavior, describing, for example, the motion of a domain wall as a whole. Conventional numerical methods to calculate the spin-wave spectrum in magnetic media are either inefficient or they fail for systems with zero modes. We present a new efficient computational scheme that reduces the magnetic normal-mode problem to a generalized Hermitian eigenvalue problem also in the presence of zero modes. We apply our scheme to several examples, including two-dimensional domain walls and Skyrmions, and show how the effective masses that determine the dynamics can be calculated directly. These systems highlight the fundamental distinction between the two types of zero modes that can occur in spin systems, which we call special and inertial zero modes. Our method is suitable for both conservative and dissipative systems. For the latter case, we present a perturbative scheme to take into account damping, which can also be used to calculate dynamical susceptibilities.

cond-mat.mes-hall↗

arXiv2013

Ferromagnetic two-dimensional crystals: Single layers of K2CuF4

The successful isolation of graphene ten years ago has evoked a rapidly growing scientific interest in the nature of two-dimensional (2D) crystals. A number of different 2D crystals has been produced since then, with properties ranging from superconductivity to insulating behavior. Here, we predict the possibility for realizing ferromagnetic 2D crystals by exfoliating atomically thin films of K2CuF4. From a first-principles theoretical analysis, we find that single layers of K2CuF4 form exactly 2D Kosterlitz-Thouless systems. The 2D crystal can form a free-standing membrane, and exhibits an experimentally accessible transition temperature and robust magnetic moments of 1 Bohr magneton per formula unit. 2D K2CuF4 unites ferromagnetic and insulating properties and is a demonstration of principles for nanoelectronics such as novel 2D-based heterostructures.

cond-mat.mes-hall↗

arXiv2013

Screening and Collective Modes in Disordered Graphene Antidot Lattices

The excitation spectrum and the collective modes of graphene antidot lattices (GALs) are studied in the context of a $π$-band tight-binding model. The dynamical polarizability and dielectric function are calculated within the random phase approximation. The effect of different kinds of disorder, such as geometric and chemical disorder, are included in our calculations. We highlight the main differences of GALs with respect to single-layer graphene (SLG). Our results show that, in addition to the well-understood bulk plasmon in doped samples, inter-band plasmons appear in GALs. We further show that the static screening properties of undoped and doped GALs are quantitatively different from SLG.

cond-mat.mes-hall↗

arXiv2013

Accurate determination of electron-hole asymmetry and next-nearest neighbor hopping in graphene

The next-nearest neighbor hopping term t' determines a magnitude and, hence, importance of several phenomena in graphene, which include self-doping due to broken bonds and the Klein tunneling that in the presence of t' is no longer perfect. Theoretical estimates for t' vary widely whereas a few existing measurements by using polarization resolved magneto-spectroscopy have found surprisingly large t', close or even exceeding highest theoretical values. Here we report dedicated measurements of the density of states in graphene by using high-quality capacitance devices. The density of states exhibits a pronounced electron-hole asymmetry that increases linearly with energy. This behavior yields t' approx -0.30 eV +-15%, in agreement with the high end of theory estimates. We discuss the role of electron-electron interactions in determining t' and overview phenomena which can be influenced by such a large value of t'.

cond-mat.mtrl-sci↗

arXiv2013

Edge scattering of electrons in graphene

We discuss the contribution of edge scattering to the conductance of graphene nanoribbons and nanoflakes. Using different possible types of the boundary conditions for the electron wave function at the edge, we found dependences of the momentum relaxation time and conductance on the geometric sizes and on the carrier density. We also consider the case of ballistic nanoribbon and nanodisc, for which the edge scaterring is the main mechanism of momentum relaxation.

cond-mat.mes-hall↗

arXiv2013

Many body renormalization of the minimal conductivity in graphene

The conductance of ballistic graphene at the neutrality point is due to coherent electron tunneling between the leads, the so called pseudodiffusive regime. The conductance scales as function of the sample dimensions in the same way as in a diffusive metal, despite the difference in the physical mechanisms involved. The electron-electron interaction modifies this regime, and plays a role similar to that of the environment in macroscopic quantum phenomena. We show that interactions, and the presence of external gates, change substantially the transport properties, and can lead to a diverging resistivity at the neutrality point.

cond-mat.mes-hall↗

arXiv2013

Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene and benzene

To understand how nonlocal Coulomb interactions affect the phase diagram of correlated electron materials, we report on a method to approximate a correlated lattice model with nonlocal interactions by an effective Hubbard model with on-site interactions U* only. The effective model is defined by the Peierls-Feynman-Bogoliubov variational principle. We find that the local part of the interaction U is reduced according to U*=U-V', where V' is a weighted average of nonlocal interactions. For graphene, silicene and benzene we show that the nonlocal Coulomb interaction can decrease the effective local interaction by more than a factor of 2 in a wide doping range.

cond-mat.str-el↗

arXiv2013

Monte-Carlo study of the semimetal-insulator phase transition in monolayer graphene with realistic inter-electron interaction potential

We report on the results of the first-principle numerical study of spontaneous breaking of chiral (sublattice) symmetry in suspended monolayer graphene due to electrostatic interaction, which takes into account the screening of Coulomb potential by electrons on $σ$-orbitals. In contrast to the results of previous numerical simulations with unscreened potential, we find that suspended graphene is in the conducting phase with unbroken chiral symmetry. This finding is in agreement with recent experimental results by the Manchester group \cite{Elias et al, 2011}. Further, by artificially increasing the interaction strength we demonstrate that suspended graphene is quite close to the phase transition associated with spontaneous chiral symmetry breaking, which suggests that fluctuations of chirality and nonperturbative effects might still be quite important.

cond-mat.str-el↗

arXiv2013

Exchange interactions and frustrated magnetism in single-side hydrogenated and fluorinated graphene

Magnetism in single-side hydrogenated (C$_2$H) and fluorinated (C$_2$F) graphene is analyzed in terms of the Heisenberg model with parameters determined from first principles. We predict a frustrated ground state for both systems, which means the instability of collinear spin structures and sheds light on the absence of a conventional magnetic ordering in defective graphene demonstrated in recent experiments. Moreover, our findings suggest a highly correlated magnetic behavior at low temperatures offering the possibility of a spin-liquid state.

cond-mat.mes-hall↗