arXiv subjects

Erio Tosatti

Publications and source records attributed to Erio Tosatti.

At least 109 records · Page 6Linked to original sources

arXiv2010

Parameter-free dissipation in simulated sliding friction

Non-equilibrium molecular dynamics simulations, of crucial importance in sliding friction, are hampered by arbitrariness and uncertainties in the way Joule heat is removed. We implement in a realistic frictional simulation a parameter-free, non-markovian, stochastic dynamics, which, as expected from theory, absorbs Joule heat precisely as a semi-infinite harmonic substrate would. Simulating stick-slip friction of a slider over a 2D Lennard-Jones solid, we compare our virtually exact frictional results with approximate ones from commonly adopted empirical dissipation schemes. While the latter are generally in serious error, we show that the exact results can be closely reproduced by a viscous Langevin dissipation at the boundary layer, once the back-reflected frictional energy is variationally optimized.

cond-mat.mes-hall↗

arXiv2009

Strongly correlated metal interfaces in the Gutzwiller approximation

We study the effect of spatial inhomogeneity on the physics of a strongly correlated electron system exhibiting a metallic phase and a Mott insulating phase, represented by the simple Hubbard model. In three dimensions, we consider various geometries, including vacuum-metal-vacuum, a junction between a weakly and a strongly correlated metal, and finally the double junctions metal-Mott insulator-metal and metal-strongly correlated metal- metal. We applied to these problems the self-consistent Gutzwiller technique recently developed in our group, whose approximate nature is compensated by an extreme flexibility,ability to treat very large systems, and physical transparency. The main general result is a clear characterization of the position dependent metallic quasiparticle spectral weight. Its behavior at interfaces reveals the ubiquitous presence of exponential decays and crossovers, with decay lengths of clear physical significance. The decay length of metallic strength in a weakly-strongly correlated metal interface is due to poor screening in the strongly correlated side. The decay length of metallic strength from a metal into a Mott insulator (or into vacuum) is due to tunneling. In both cases, the decay length is a bulk property, and diverges with a critical exponent ($\sim 1/2$ in the present approximation, mean field in character) as the (continuous, paramagnetic) Mott transition is approached.

cond-mat.str-el↗

arXiv2009

Tribology of the lubricant quantized-sliding state

In the framework of Langevin dynamics, we demonstrate clear evidence of the peculiar quantized sliding state, previously found in a simple 1D boundary lubricated model [Phys. Rev. Lett. 97, 056101 (2006)], for a substantially less idealized 2D description of a confined multi-layer solid lubricant under shear. This dynamical state, marked by a nontrivial ``quantized'' ratio of the averaged lubricant center-of-mass velocity to the externally imposed sliding speed, is recovered, and shown to be robust against the effects of thermal fluctuations, quenched disorder in the confining substrates, and over a wide range of loading forces. The lubricant softness, setting the width of the propagating solitonic structures, is found to play a major role in promoting in-registry commensurate regions beneficial to this quantized sliding. By evaluating the force instantaneously exerted on the top plate, we find that this quantized sliding represents a dynamical ``pinned'' state, characterized by significantly low values of the kinetic friction. While the quantized sliding occurs due to solitons being driven gently, the transition to ordinary unpinned sliding regimes can involve lubricant melting due to large shear-induced Joule heating, for example at large speed.

cond-mat.mtrl-sci↗

arXiv2009

Kondo Conductance in an Atomic Nanocontact from First Principles

The electrical conductance of atomic metal contacts represents a powerful tool to detect nanomagnetism. Conductance reflects magnetism through anomalies at zero bias -- generally with Fano lineshapes -- due to the Kondo screening of the magnetic impurity bridging the contact. A full atomic-level understanding of this nutshell many-body system is of the greatest importance, especially in view of our increasing need to control nanocurrents by means of magnetism. Disappointingly, zero bias conductance anomalies are not presently calculable from atomistic scratch. In this Letter we demonstrate a working route connecting approximately but quantitatively density functional theory (DFT) and numerical renormalization group (NRG) approaches and leading to a first-principles conductance calculation for a nanocontact, exemplified by a Ni impurity in a Au nanowire. A Fano-like conductance lineshape is obtained microscopically, and shown to be controlled by the impurity s-level position. We also find a relationship between conductance anomaly and geometry, and uncover the possibility of opposite antiferromagnetic and ferromagnetic Kondo screening -- the latter exhibiting a totally different and unexplored zero bias anomaly. The present matching method between DFT and NRG should permit the quantitative understanding and exploration of this larger variety of Kondo phenomena at more general magnetic nanocontacts.

cond-mat.mes-hall↗

arXiv2009

Calculating Thermodynamics Properties of Quantum Systems by a non-Markovian Monte Carlo Procedure

We present a history-dependent Monte Carlo scheme for the efficient calculation of the free-energy of quantum systems, inspired by the Wang-Landau sampling and metadynamics method. When embedded in a path integral formulation, it is of general applicability to a large variety of Hamiltonians. In the two-dimensional quantum Ising model, chosen here for illustration, the accuracy of free energy, critical temperature, and specific heat is demonstrated as a function of simulation time, and successfully compared with the best available approaches, particularly the Wang-Landau method over two different Monte Carlo procedures.

cond-mat.stat-mech↗

arXiv2009

Ferromagnetic Kondo Effect at Nanocontacts

Magnetic impurities bridging nanocontacts and break junctions of nearly magnetic metals may lead to permanent moments, analogous to the giant moments well known in the bulk case. A numerical renormalization group (NRG) study shows that, contrary to mean field based expectations, a permanent moment never arises within an Anderson model, which invariably leads to strong Kondo screening. By including in the model an additional ferromagnetic exchange coupling between leads and impurity, the NRG may instead stabilize a permanent moment through a ferromagnetic Kondo effect. The resulting state is a rotationally invariant spin, which differs profoundly from mean field. A sign inversion of the zero-bias anomaly and other spectroscopic signatures of the switch from regular to ferromagnetic Kondo are outlined.

cond-mat.str-el↗

arXiv2009

Surface dead layer for quasiparticles near a Mott transition

Electron quasiparticles are progressively weakened by correlations upon approaching a continuos Mott metal insulator transition in a bulk solid. We show that corresponding to the bulk weakening, a dead layer forms below the surface of the solid, where quasiparticles are exponentially suppressed. The surface dead layer depth is a bulk property, and diverges when the Mott transition is approached. We describe this phenomenon in a Hubbard model within a self-consistent Gutzwiller approximation. Photoemission data of Rodolakis et al. in V2O3 appear to be in accord with this physical picture.

cond-mat.str-el↗

arXiv2008

Magnetic tunnel junctions with ferroelectric barriers: Prediction of four resistance states from first-principles

Magnetic tunnel junctions (MTJs), composed of two ferromagnetic electrodes separated by a thin insulating barrier layer, are currently used in spintronic devices, such as magnetic sensors and magnetic random access memories. Recently, driven by demonstrations of ferroelectricity at the nanoscale, thin-film ferroelectric barriers were proposed to extend the functionality of MTJs. Due to the sensitivity of conductance to the magnetization alignment of the electrodes (tunnelling magnetoresistance) and the polarization orientation in the ferroelectric barrier (tunnelling electroresistance), these multiferroic tunnel junctions (MFTJs) may serve as four-state resistance devices. Based on first-principles calculations we demonstrate four resistance states in SrRuO3/BaTiO3/SrRuO3 MFTJs with asymmetric interfaces. We find that the resistance of such a MFTJ is significantly changed when the electric polarization of the barrier is reversed and/or when the magnetizations of the electrodes are switched from parallel to antiparallel. These results reveal the exciting prospects of MFTJs for application as multifunctional spintronic devices.

cond-mat.mtrl-sci↗

arXiv2008

The role of lubricant molecular shape in microscopic friction

With the help of a simple two-dimensional model we simulate the tribological properties of a thin lubricant film consisting of linear (chain) molecules in the ordinary soft-lubricant regime. We find that friction generally increases with chain length, in agreement with their larger bulk viscosity. When comparing the tribological properties of molecules which stick bodily to the substrates with others carrying a single sticking termination, we find that the latter generally yield a larger friction than the former.

cond-mat.soft↗

arXiv2008

Rack-and-pinion effects in molecular rolling friction

Rolling lubrication with spherical molecules working as 'nanobearings' has failed experimentally so far, without a full understanding of the physics involved and of the reasons why. Past model simulations and common sense have shown that molecules can only roll when they are not too closely packed to jam. The same type of model simulations now shows in addition that molecular rolling friction can develop deep minima once the molecule's peripheral 'pitch' can match the substrate periodicity, much as ordinary cogwheels do in a rack-and-pinion system. When the pinion-rack matching is bad, the driven molecular rolling becomes discontinuous and noisy, whence energy is dissipated and friction is large. This suggests experiments to be conducted by varying the rack-and-pinion matching. That could be pursued not only by changing molecules and substrates, but also by applying different sliding directions within the same system, or by applying pressure, to change the effective matching.

cond-mat.soft↗

arXiv2008

Molecular rolling friction: the cogwheel model

With the help of a two-dimensional model we study rolling lubrication by circular (2D fullerenes) molecules for a wide range of parameters. The conditions under which microscopic rolling friction may be effective are identified and related to the relative ingraining between substrate and molecule, the latter behaving as a nanosized cogwheel.

cond-mat.soft↗

arXiv2008

Charging Induced Emission of Neutral Atoms from NaCl Nanocube Corners

Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the amount of energy required for emission is smaller for atoms located in less favorable positions, such as surface steps and kinks. For a corner ion in an alkali halide cube the binding is the weakest, so it should be easier to remove that atom, once it is neutralized. We carried out first principles density functional calculations and simulations of neutral and charged NaCl nanocubes, to establish the energetics of extraction of neutralized corner ions. Following hole donation (electron removal) we find that detachment of neutral Cl corner atoms will require a limited energy of about 0.8 eV. Conversely, following the donation of an excess electron to the cube, a neutral Na atom is extractable from the corner at the lower cost of about 0.6 eV. Since the cube electron affinity level (close to that a NaCl(100) surface state, which we also determine) is estimated to lie about 1.8 eV below vacuum, the overall energy balance upon donation to the nanocube of a zero energy electron from vacuum will be exothermic. The atomic and electronic structure of the NaCl(100) surface, and of the nanocube Na and Cl corner vacancies are obtained and analyzed as a byproduct.

cond-mat.mtrl-sci↗

arXiv2008

Magnetic phenomena, spin-orbit effects, and Landauer conductance in Pt nanowire contacts

Platinum monatomic nanowires were predicted to spontaneously develop magnetism, involving a sizable orbital moment via spin orbit coupling, and a colossal magnetic anisotropy. We present here a fully-relativistic (spin-orbit coupling included) pseudo-potential density functional calculation of electronic and magnetic properties, and of Landauer ballistic conductance of Pt model nanocontacts consisting of short nanowire segments suspended between Pt leads or tips, reprented by bulk planes. Even if short, and despite the nonmagnetic Pt leads, the nanocontact is found to be locally magnetic with magnetization strictly parallel to its axis. Especially under strain, the energy barrier to flip the overall spin direction is predicted to be tens of meV high, and thus the corresponding blocking temperatures large, suggesting the use of static Landauer ballistic electrical conductance calculations. We carry out such calculations, to find that inclusion of spin-orbit coupling and of magnetism lowers the ballistic conductance by about $15\div20$% relative to the nonmagnetic case, yielding $ G\sim 2 G_0$ ($G_0=2e^2/h$), in good agreement with break junction results. The spin filtering properties of this highly unusual spontaneously magnetic nanocontact are also analysed.

cond-mat.mtrl-sci↗

arXiv2008

Role of transverse displacements for a quantized-velocity state of the lubricant

Within the idealized scheme of a 1-dimensional Frenkel-Kontorova-like model, a special "quantized" sliding state was found for a solid lubricant confined between two periodic layers [PRL 97, 056101 (2006)]. This state, characterized by a nontrivial geometrically fixed ratio of the mean lubricant drift velocity and the externally imposed translational velocity v_ext, was understood as due to the kinks (or solitons), formed by the lubricant due to incommensuracy with one of the substrates, pinning to the other sliding substrate. A quantized sliding state of the same nature is demonstrated here for a substantially less idealized 2-dimensional model, where atoms are allowed to move perpendicularly to the sliding direction and interact via Lennard-Jones potentials. Clear evidence for quantized sliding at finite temperature is provided, even with a confined solid lubricant composed of multiple (up to 6) lubricant layers. Characteristic backward lubricant motion produced by the presence of "anti-kinks" is also shown in this more realistic context.

cond-mat.mtrl-sci↗

arXiv2007

Lubricated friction between incommensurate substrates

This paper is part of a study of the frictional dynamics of a confined solid lubricant film - modelled as a one-dimensional chain of interacting particles confined between two ideally incommensurate substrates, one of which is driven relative to the other through an attached spring moving at constant velocity. This model system is characterized by three inherent length scales; depending on the precise choice of incommensurability among them it displays a strikingly different tribological behavior. Contrary to two length-scale systems such as the standard Frenkel-Kontorova (FK) model, for large chain stiffness one finds that here the most favorable (lowest friction) sliding regime is achieved by chain-substrate incommensurabilities belonging to the class of non-quadratic irrational numbers (e.g., the spiral mean). The well-known golden mean (quadratic) incommensurability which slides best in the standard FK model shows instead higher kinetic-friction values. The underlying reason lies in the pinning properties of the lattice of solitons formed by the chain with the substrate having the closest periodicity, with the other slider.

cond-mat.mtrl-sci↗

arXiv2007

Gold Clusters Sliding on Graphite: a Possible Quartz Crystal Microbalance Experiment?

A large measured 2D diffusion coefficient of gold nanoclusters on graphite has been known experimentally and theoretically for about a decade. When subjected to a lateral force, these clusters should slide with an amount of friction that could be measured. We examine the hypothetical possibility to measure by Quartz Crystal Microbalance (QCM) the phononic sliding friction of gold clusters in the size range around 250 atoms on a graphite substrate between 300 and 600 K. Assuming the validity of Einstein's relations of ordinary Brownian motion and making use of the experimentally available activated behavior of the diffusion coefficients, we can predict the sliding friction and slip times as a function of temperature. It is found that a prototypical deposited gold cluster could yield slip times in the standard measurable size of 10^(-9) sec for temperatures around 450-500 K, or 200 C. Since gold nanoclusters may also melt around these temperatures, QCM would offer the additional chance to observe this phenomenon through a frictional change.

cond-mat.mtrl-sci↗

arXiv2007

Velocity plateaus and jumps in carbon nanotube sliding

The friction between concentric carbon nanotubes sliding one inside the other has been widely studied and simulated, but not so far using external force as the driving variable. Our molecular dynamics (MD) simulations show that as the pulling force grows, the sliding velocity increases by jumps and plateaus rather than continuously as expected. Dramatic friction peaks (similar to that recently noted by Tangney {\it et al.} in Phys. Rev. Lett. 97 (2006) 195901) which develop around some preferential sliding velocities, are at the origin of this phenomenon. The (stable) rising edge of the peak produces a velocity plateau; the (unstable) dropping edge produces a jump to the nearest stable branch. The outcome is reminiscent of conduction in ionized gases, the plateau correspon ding to a current stabilization against voltage variations, the jump corresponding to a discharge or breakdown.

cond-mat.mtrl-sci↗

arXiv2007

Solitons and exact velocity quantization of incommensurate sliders

We analyze in some detail the recently discovered velocity quantization phenomena in the classical motion of an idealized one-dimensional solid lubricant, consisting of a harmonic chain interposed between two periodic sliders. The ratio w = v_cm/v_ext of the chain center-of-mass velocity to the externally imposed relative velocity of the sliders is pinned to exact ``plateau'' values for wide ranges of parameters, such as sliders corrugation amplitudes, external velocity, chain stiffness and dissipation, and is strictly determined by the commensurability ratios alone. The phenomenon is caused by one slider rigidly dragging the density solitons (kinks/antikinks) that the chain forms with the other slider. Possible consequences of these results for some real systems are discussed.

cond-mat.mtrl-sci↗