arXiv subjects

M. I. Katsnelson

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

At least 109 records · Page 6Linked to original sources

arXiv2017

Dynamical and Reversible Control of Topological Spin Textures

Recent observations of topological spin textures brought spintronics one step closer to new magnetic memories. Nevertheless, the existence of Skyrmions, as well as their stabilization, require very specific intrinsic magnetic properties which are usually fixed in magnets. Here we address the possibility to dynamically control their intrinsic magnetic interactions by varying the strength of a high-frequency laser field. It is shown that drastic changes can be induced in the antiferromagnetic exchange interactions and the latter can even be reversed to become ferromagnetic, provided the direct exchange is already non-negligible in equilibrium as predicted, for example, in Si doped with C, Sn, or Pb adatoms. In the presence of Dzyaloshinskii-Moriya interactions, this enables us to tune features of ferromagnetic Skyrmions such as their radius, making them easier to stabilize. Alternatively, such topological spin textures can occur in frustrated triangular lattices. Then, we demonstrate that a high-frequency laser field can induce dynamical frustration in antiferromagnets, where the degree of frustration can subsequently be tuned suitably to drive the material toward a Skyrmionic phase.

cond-mat.mes-hall↗

arXiv2017

Diffraction catastrophes and semiclassical quantum mechanics for Veselago lensing in graphene

We study the effect of trigonal warping on the focussing of electrons by n-p junctions in graphene. We find that perfect focussing, which was predicted for massless Dirac fermions, is only preserved for one specific sample orientation. In the general case, trigonal warping leads to the formation of cusp caustics, with a different position of the focus for graphene's two valleys. We develop a semiclassical theory to compute these positions and find very good agreement with tight-binding simulations. Considering the transmission as a function of potential strength, we find that trigonal warping splits the single Dirac peak into two distinct peaks, leading to valley polarization. We obtain the transmission curves from tight-binding simulations and find that they are in very good agreement with the results of a billiard model that incorporates trigonal warping. Furthermore, the positions of the transmission maxima and the scaling of the peak width are accurately predicted by our semiclassical theory. Our semiclassical analysis can easily be carried over to other Dirac materials, which generally have different Fermi surface distortions.

cond-mat.mes-hall↗

arXiv2017

Mechanics of thermally fluctuating membranes

Besides having unique electronic properties, graphene is claimed to be the strongest material in nature. In the press release of the Nobel committee it is claimed that a hammock made of a squared meter of one-atom thick graphene could sustain the wight of a 4 kg cat. More practically important are applications of graphene like scaffolds and sensors which are crucially dependent on the mechanical strength. Meter-sized graphene is even being considered for the lightsails in the starshot project to reach the star alpha centaury. The predicted strength of graphene is based on its very large Young modulus which is, per atomic layer, much larger than that of steel. This reasoning however would apply to conventional thin plates but does not take into account the peculiar properties of graphene as a thermally fluctuating crystalline membrane. It was shown recently both experimentally and theoretically that thermal fluctuations lead to a dramatic reduction of the Young modulus and increase of the bending rigidity for micron-sized graphene samples in comparison with atomic scale values. This makes the use of the standard Föppl-von Karman elasticity (FvK) theory for thin plates not directly applicable to graphene and other single atomic layer membranes. This fact is important because the current interpretation of experimental results is based on the FvK theory. In particular, we show that the FvK-derived Schwerin equation, routinely used to derive the Young modulus from indentation experiments has to be essentially modified for graphene at room temperature and for micron sized samples. Based on scaling analysis and atomistic simulation we investigate the mechanics of graphene under transverse load up to breaking. We determine the limits of applicability of the FvK theory and provide quantitative estimates for the different regimes.

cond-mat.mes-hall↗

arXiv2017

Magnon activation by hot electrons via non-quasiparticle states

We consider the situation when a femtosecond laser pulse creates a hot electron state in half-metallic ferromagnet (e. g. ferromagnetic semiconductor) on a picosecond timescale but do not act directly on localized spin system. We show that the energy and magnetic moment transfer from hot itinerant electrons to localized spins is facilitated by the so-called non-quasiparticle states, which are the scattering states of a magnon and spin-majority electron. The magnon distribution is described by a quantum kinetic equation that we derive using the Keldysh diagram technique. In a typical ferromagnetic semiconductor such as EuO magnons remain essentially in non-equilibrium on a scale of the order of microsecond after the laser pulse.

cond-mat.mtrl-sci↗

arXiv2017

Symmetry breaking and (pseudo)spin polarization in Veselago lenses for massless Dirac fermions

We study Veselago lensing of massless Dirac fermions by n-p junctions for electron sources with a certain polarization. This polarization corresponds to pseudospin for graphene and to real spin for topological insulators. Both for a point source and for injection into a sample through a narrow lead, we find that polarization leads to spatial symmetry breaking. For the Green's function, this results in a vertical displacement, or even complete vanishing of the main focus, depending on the exact polarization. For injection through a lead, it leads to a difference between the amounts of current emitted with positive and negative transversal momenta. We study both systems in detail using the semiclassical approximation. By comparing the results to the exact solutions, we establish that semiclassical methods provide a very effective way to study these systems. For the Green's function, we derive an easy-to-use analytical formula for the vertical displacement of the main focus. For current injection through a lead, we use semiclassical methods to identify two different scattering regimes.

cond-mat.mes-hall↗

arXiv2017

Coulomb interactions and screening effects in few-layer black phosphorus: a tight-binding consideration beyond the long-wavelength limit

Coulomb interaction and its screening play an important role in many physical phenomena of materials ranging from optical properties to many-body effects including superconductivity. Here, we report on a systematic study of dielectric screening in few-layer black phosphorus (BP), a two-dimensional material with promising electronic and optical characteristics. We use a combination of a tight-binding model and rigorously determined bare Coulomb interactions, which allows us to consider relevant microscopic effects beyond the long-wavelength limit. We calculate the dielectric function of few-layer BP in the random phase approximation and show that it exhibits strongly anisotropic behavior even in the static limit. We also estimate the strength of effective local and non-local Coulomb interactions and determine their doping dependence. We find that the $p_z$ states responsible for low-energy excitations in BP provide a moderate contribution to the screening, weakening the on-site Coulomb interaction by less that a factor of two. Finally, we calculate the full plasmon spectrum of few-layer BP and discuss the effects beyond long-wavelengths.

cond-mat.mtrl-sci↗

arXiv2017

Electronic properties of single-layer antimony: Tight-binding model, spin-orbit coupling and the strength of effective Coulomb interactions

The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic tight-binding model that offers an efficient and accurate description of single-particle electronic states in a wide spectral region up to the mid-UV. The strong ($λ=0.34$ eV) intra-atomic spin-orbit interaction plays a fundamental role in the band structure, leading to splitting of the valence band edge and to a significant reduction of the effective mass of the hole carriers. To obtain an effective many-body model of two-dimensional Sb we calculate the screened Coulomb interaction and provide numerical values for the on-site $\bar{V}_{00}$ (Hubbard) and intersite $\bar{V}_{ij}$ interactions. We find that the screening effects originate predominantly from the 5$p$ states, and are thus fully captured within the proposed tight-binding model. The leading kinetic and Coulomb energies are shown to be comparable in magnitude, $|t_{01}|/(\bar{V}_{00}-\bar{V}_{01}) \sim 1.6$, which suggests a strongly correlated character of 5$p$ electrons in Sb. The results presented here provide an essential step toward the understanding and rational description of a variety of electronic properties of this two-dimensional material.

cond-mat.mtrl-sci↗

arXiv2017

Decoherence and pointer states in small antiferromagnets: A benchmark test

We study the decoherence process of a four spin-1/2 antiferromagnet that is coupled to an environment of spin-1/2 particles. The preferred basis of the antiferromagnet is discussed in two limiting cases and we identify two $\it{exact}$ pointer states. Decoherence near the two limits is examined whereby entropy is used to quantify the $\it{robustness}$ of states against environmental coupling. We find that close to the quantum measurement limit, the self-Hamiltonian of the system of interest can become dynamically relevant on macroscopic timescales. We illustrate this point by explicitly constructing a state that is more robust than (generic) states diagonal in the system-environment interaction Hamiltonian.

quant-ph↗

arXiv2017

Density Functional Based Simulations of Proton Permeation of Graphene and Hexagonal Boron Nitride

Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent, surface curvature and proton transport through hydrogenated samples. Furthermore, we discuss the ground state charge transfer from the membrane to the proton and the strong tendency for bond formation. If the process is assumed to be slow we find that none of these effects lead to a satisfactory answer to the observed discrepancies between theory and experiment.

cond-mat.mes-hall↗

arXiv2017

Unconventional mass enhancement around the Dirac nodal loop in ZrSiS

The topological properties of fermions arise from their low-energy Dirac-like band dispersion and associated chiralities. Initially confined to points, extensions of the Dirac dispersion to lines and even loops have now been uncovered and semimetals hosting such features have been identified. However, experimental evidence for the enhanced correlation effects predicted to occur in these topological semimetals has been lacking. Here, we report a quantum oscillation study of the nodal loop semimetal ZrSiS in high magnetic fields that reveals significant enhancement in the effective mass of the quasiparticles residing near the nodal loop. Above a threshold field, magnetic breakdown occurs across gaps in the loop structure with orbits that enclose different windings around its vertices, each winding accompanied by an additional π-Berry phase. The amplitudes of these breakdown orbits exhibit an anomalous temperature dependence. These findings demonstrate the emergence of novel, correlation-driven physics in ZrSiS associated with the Dirac-like quasiparticles.

cond-mat.mes-hall↗

arXiv2016

Midgap states and band gap modification in defective graphene/h-BN heterostructures

The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects residing in h-BN, such as carbon impurities and antisite defects, reveal a hybridization with graphene p$_{\rm z}$ states, leading to midgap state formation. The induced midgap states modify the transport properties of graphene and can be reproduced by means of a simple effective tight-binding model. In contrast to carbon defects, it is found that oxygen defects do not strongly hybridize with graphene's low-energy states. Instead, oxygen drastically modifies the band gap of graphene, which emerges in a commensurate stacking on h-BN lattices.

cond-mat.mtrl-sci↗

arXiv2016

Quantum elasticity of graphene: Thermal expansion coefficient and specific heat

We explore thermodynamics of a quantum membrane, with a particular application to suspended graphene membrane and with a particular focus on the thermal expansion coefficient. We show that an interplay between quantum and classical anharmonicity-controlled fluctuations leads to unusual elastic properties of the membrane. The effect of quantum fluctuations is governed by the dimensionless coupling constant, $g_0 \ll 1$, which vanishes in the classical limit ($\hbar \to 0$) and is equal to $\simeq 0.05$ for graphene. We demonstrate that the thermal expansion coefficient $α_T$ of the membrane is negative and remains nearly constant down to extremely low temperatures, $T_0\propto \exp (-2/g_0)$. We also find that $α_T$ diverges in the classical limit: $α_T \propto - \ln(1/g_0)$ for $g_0 \to 0$. For graphene parameters, we estimate the value of the thermal expansion coefficient as $α_T \simeq - 0.23\:{\rm eV}^{-1}$, which applies below the temperature $T_{\rm uv} \sim g_0 \varkappa_0 \sim 500$\:K (where $\varkappa_0 \sim 1$\:eV is the bending rigidity) down to $T_0 \sim 10^{-14}$\:K. For $T<T_0$, the thermal expansion coefficient slowly (logarithmically) approaches zero with decreasing temperature. This behavior is surprising since typically the thermal expansion coefficient goes to zero as a power-law function. We discuss possible experimental consequences of this anomaly. We also evaluate classical and quantum contributions to the specific heat of the membrane and investigate the behavior of the Grüneisen parameter.

cond-mat.mes-hall↗

arXiv2016

Dynamical control of electron-phonon interactions with high-frequency light

This work addresses the one-dimensional problem of Bloch electrons when they are rapidly driven by a homogeneous time-periodic light and linearly coupled to vibrational modes. Starting from a generic time-periodic electron-phonon Hamiltonian, we derive a time-independent effective Hamiltonian that describes the stroboscopic dynamics up to the third order in the high-frequency limit. This yields nonequilibrium corrections to the electron-phonon coupling that are controllable dynamically via the driving strength. This shows in particular that local Holstein interactions in equilibrium are corrected by nonlocal Peierls interactions out of equilibrium, as well as by phonon-assisted hopping processes that make the dynamical Wannier-Stark localization of Bloch electrons impossible. Subsequently, we revisit the Holstein polaron problem out of equilibrium in terms of effective Green functions, and specify explicitly how the binding energy and effective mass of the polaron can be controlled dynamically. These tunable properties are reported within the weak- and strong-coupling regimes since both can be visited within the same material when varying the driving strength. This work provides some insight into controllable microscopic mechanisms that may be involved during the multicycle laser irradiations of organic molecular crystals in ultrafast pump-probe experiments, although it should also be suitable for realizations in shaken optical lattices of ultracold atoms.

cond-mat.mes-hall↗

arXiv2016

Effect of flexural phonons on the hole states in single-layer black phosphorus

Flexural thermal fluctuations in crystalline membranes affect the band structure of the carriers, which leads to an exponential density-of-states (DOS) tail beyond the unperturbed band edge. We present a theoretical description of this tail for a particular case of holes in single-layer black phosphorus, a material which exhibits an extremely anisotropic quasi-one-dimensional dispersion ($m_y/m_x\gg1$) and, as a result, an enhanced Van Hove singularity at the valence band top. The material parameters are determined by {\it ab initio} calculations and then are used for quantitative estimation of the effect of two-phonon (flexural) processes have on the charge carrier DOS. It is shown that unlike the isotropic case, the physics is determined by the phonons with wavevectors of the order of $q^*$, where $q^*$ determines the crossover between harmonic and anharmonic behavior of the flexural phonons. The spectral density of the holes in single-layer black phosphorus at finite temperatures is calculated.

cond-mat.mes-hall↗

arXiv2016

Capturing non-local interaction effects in the Hubbard model: optimal mappings and limits of applicability

We investigate the Peierls-Feynman-Bogoliubov variational principle to map Hubbard models with nonlocal interactions to effective models with only local interactions. We study the renormalization of the local interaction induced by nearest-neighbor interaction and assess the quality of the effective Hubbard models in reproducing observables of the corresponding extended Hubbard models. We compare the renormalization of the local interactions as obtained from numerically exact determinant Quantum Monte Carlo to approximate but more generally applicable calculations using dual boson, dynamical mean field theory, and the random phase approximation. These more approximate approaches are crucial for any application with real materials in mind. Furthermore, we use the dual boson method to calculate observables of the extended Hubbard models directly and benchmark these against determinant Quantum Monte Carlo simulations of the effective Hubbard model.

cond-mat.str-el↗

arXiv2016

Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C$_2$F and C$_2$H

According to the Lieb's theorem the ferromagnetic interaction in graphene-based materials with bipartite lattice is a result of disbalance between the number of sites available for $p_z$ electrons in different sublattices. Here, we report on another mechanism of the ferromagnetism in functionalized graphene that is the direct exchange interaction between spin orbitals. By the example of the single-side semihydrogenated (C$_2$H) and semifluorinated (C$_2$F) graphene we show that such a coupling can partially or even fully compensate antiferromagnetic character of indirect exchange interactions reported earlier [Phys. Rev. B {\bf 88}, 081405(R) (2013)]. As a result, C$_2$H is found to be a two-dimensional material with the isotropic ferromagnetic interaction and negligibly small magnetic anisotropy, which prevents the formation of the long-range magnetic order at finite temperature in accordance with the Mermin-Wagner theorem. This gives a rare example of a system where direct exchange interactions play a crucial role in determining a magnetic structure. In turn, C$_2$F is found to be at the threshold of the antiferromagnetic-ferromagnetic instability, which in combination with the Dzyaloshinskii-Moriya interaction can lead to a skyrmion state.

cond-mat.str-el↗

arXiv2016

Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}

We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy models taking into account spin-orbit coupling and electronic correlations. In the ground state the surface nanostructures are found to be insulators with the non-collinear 120$^{\circ}$ Néel (for C, Si, Sn monolayer coverages) and 120$^{\circ}$ row-wise (for Pb adatom) antiferromagnetic orderings. The corresponding spin Hamiltonians with anisotropic exchange interactions are derived by means of the superexchange theory and the calculated Dzyaloshinskii-Moriya interactions are revealed to be very strong and compatible with the isotropic exchange couplings in the systems with Sn and Pb adatoms. To simulate the excited magnetic states we solve the constructed spin models by means of the Monte Carlo method. At low temperatures and zero magnetic field we observe complex spin spiral patterns in Sn/Si(111) and Pb/Si(111). On this basis the formation of antiferromagnetic skyrmion lattice states in adatom $sp$ electron systems in strong magnetic fields is discussed.

cond-mat.str-el↗

arXiv2016

Autocatalytic mechanism of pearlite transformation in steel

A model of pearlite colony formation in carbon steels with ab-initio parameterization is proposed. The model describes the process of decomposition of austenite and cementite formation through a metastable intermediate structure by taking into account the increase of the magnetic order under the cooling. Autocatalytic mechanism of pearlite colony formation and the conditions for its implementation have been analyzed. We demonstrate that pearlite with lamellar structure is formed by autocatalytic mechanism when thermodynamic equilibrium between the initial phase (austenite) and the products of its decomposition (cementite and ferrite) does not take place. By using model expression for free energy with first-principles parameterization we find conditions of formation of both lamellar and globular structures, in agreement with experiment. The transformation diagram is suggested and different scenarios in the kinetics of decomposition are investigated by phase field simulations.

cond-mat.mtrl-sci↗