arXiv subjects

E. Tosatti

Publications and source records attributed to E. Tosatti.

At least 19 recordsLinked to original sources

arXiv2021

Low-Temperature Insulating Phase of the Si(111)--7$\times$7 Surface

We investigated the electronic structure of the Si(111)--7$\times$7 surface below 20 K by scanning tunneling and photoemission spectroscopies and by density functional theory calculations. Previous experimental studies have questioned the ground state of this surface, which is expected to be metallic in a band picture because of the odd number of electrons per unit cell. Our differential conductance spectra instead show the opening of an energy gap at the Fermi level and a significant temperature dependence of the electronic properties, especially for the adatoms at the center of the unfaulted half of the unit cell. Complementary photoemission spectra with improved correction of the surface photovoltage shift corroborate the differential conductance data and demonstrate the absence of surface bands crossing the Fermi level at 17 K. These consistent experimental observations point to an insulating ground state and contradict the prediction of a metallic surface obtained by density functional theory in the generalized gradient approximation. The calculations indicate that this surface has or is near a magnetic instability, but remains metallic in the magnetic phases even including correlation effects at mean-field level. We discuss possible origins of the observed discrepancies between experiments and calculations.

cond-mat.str-el↗

arXiv2019

Valley Jahn-Teller effect in twisted bilayer graphene

The surprising insulating and superconducting states of narrow-band graphene twisted bilayers have been mostly discussed so far in terms of strong electron correlation, with little or no attention to phonons and electron-phonon effects. We found that, among the 33492 phonons of a fully relaxed $θ=1.08^\circ$ twisted bilayer, there are few special, hard and nearly dispersionless modes that resemble global vibrations of the moiré supercell, as if it were a single, ultralarge molecule. One of them, doubly degenerate at $Γ$ with symmetry $A_1+B_1$, couples very strongly with the valley degrees of freedom, also doubly degenerate, realizing a so-called $\text{E}\otimes\text{e}$ Jahn-Teller (JT) coupling. The JT coupling lifts very efficiently all degeneracies which arise from the valley symmetry, and may lead, for an average atomic displacement as small as $0.5~$mA, to an insulating state at charge neutrality. This insulator possesses a non-trivial topology testified by the odd winding of the Wilson loop. In addition, freezing the same phonon at a zone boundary point brings about insulating states at most integer occupancies of the four ultra-flat electronic bands. Following that line, we further study the properties of the superconducting state that might be stabilized by these modes. Since the JT coupling modulates the hopping between AB and BA stacked regions, pairing occurs in the spin-singlet Cooper channel at the inter-(AB-BA) scale, which may condense a superconducting order parameter in the extended $s$-wave and/or $d\pm id$-wave symmetry.

cond-mat.str-el↗

arXiv2019

Co adatoms on Cu surfaces: ballistic conductance and Kondo temperature

The Kondo zero bias anomaly of Co adatoms probed by scanning tunneling microscopy is known to depend on the height of the tip above the surface, and this dependence is different on different low index Cu surfaces. On the (100) surface, the Kondo temperature first decreases then increases as the tip approaches the adatom, while on the (111) surface it is virtually unaffected. These trends are captured by combined density functional theory and numerical renormalization group (DFT+NRG) calculations. The adatoms are found to be described by an S = 1 Anderson model on both surfaces, and ab initio calculations help identify the symmetry of the active d orbitals. We correctly reproduce the Fano lineshape of the zero bias anomaly for Co/Cu(100) in the tunneling regime but not in the contact regime, where it is probably dependent on the details of the tip and contact geometry. The lineshape for Co/Cu(111) is presumably affected by the presence of surface states, which are not included in our method. We also discuss the role of symmetry, which is preserved in our model scattering geometry but most likely broken in experimental conditions.

cond-mat.str-el↗

arXiv2018

Emergent $\text{D}_6$ symmetry in fully-relaxed magic-angle twisted bilayer graphene

We present a tight-binding calculation of a twisted bilayer graphene at magic angle $θ\sim 1.08^\circ$, allowing for full, in- and out-of-plane, relaxation of the atomic positions. The resulting band structure displays as usual four narrow mini bands around the neutrality point, well separated from all other bands after the lattice relaxation. A thorough analysis of the mini-bands Bloch functions reveals an emergent $D_6$ symmetry, despite the lack of any manifest point group symmetry in the relaxed lattice. The Bloch functions at the $Γ$ point are degenerate in pairs, reflecting the so-called valley degeneracy. Moreover, each of them is invariant under C$_{3z}$, i.e., transforming like one-dimensional, in-plane symmetric irreducible representation of an "emergent" $D_6$ group. Out of plane, the lower doublet is even under C$_{2x}$, while the upper doublet is odd, which implies that at least eight Wannier orbitals, two $s$-like and two $p_z$-like for each of the two supercell sublattices AB and BA are necessary, probably not sufficient, to describe the four mini bands. This unexpected one-electron complexity is likely to play an important role in the still unexplained metal-insulator-superconductor phenomenology of this system.

cond-mat.str-el↗

arXiv2018

Experimental observation of the Aubry transition in two-dimensional colloidal monolayers

The possibility to achieve entirely frictionless, i.e. superlubric, sliding between solids, holds enormous potential for the operation of mechanical devices. At small length scales, where mechanical contacts are well-defined, Aubry predicted a transition from a superlubric to a pinned state when the mechanical load is increased. Evidence for this intriguing Aubry transition (AT), which should occur in one dimension (1D) and at zero temperature, was recently obtained in few-atom chains. Here, we experimentally and theoretically demonstrate the occurrence of the AT in an extended two-dimensional (2D) system at room temperature using a colloidal monolayer on an optical lattice. Unlike the continuous nature of the AT in 1D, we observe a first-order transition in 2D leading to a coexistence regime of pinned and unpinned areas. Our data demonstrate that the original concept of Aubry does not only survive in 2D but is relevant for the design of nanoscopic machines and devices at ambient temperature.

cond-mat.soft↗

arXiv2017

Current trends in the physics of nanoscale friction

Tribology, which studies surfaces in contact and relative motion, includes friction, wear, and lubrication, straddling across different fields: mechanical engineering, materials science, chemistry, nanoscience, physics. This short review restricts to the last two disciplines, with a qualitative survey of a small number of recent progress areas in the physics of nanofriction.

cond-mat.mtrl-sci↗

arXiv2017

A Markov State Modeling analysis of sliding dynamics of a 2D model

Non-equilibrium Markov State Modeling (MSM) has recently been proposed [Phys. Rev. E 94, 053001 (2016)] as a possible route to construct a physical theory of sliding friction from a long steady state atomistic simulation: the approach builds a small set of collective variables, which obey a transition-matrix based equation of motion, faithfully describing the slow motions of the system. A crucial question is whether this approach can be extended from the original 1D small size demo to larger and more realistic size systems, without an inordinate increase of the number and complexity of the collective variables. Here we present a direct application of the MSM scheme to the sliding of an island made of over 1000 harmonically bound particles over a 2D periodic potential. Based on a totally unprejudiced phase space metric and without requiring any special doctoring, we find that here too the scheme allows extracting a very small number of slow variables, necessary and sufficient to describe the dynamics of island sliding.

cond-mat.stat-mech↗

arXiv2016

Friction and Nonlinear Dynamics

The nonlinear dynamics associated with sliding friction forms a broad interdisciplinary research field that involves complex dynamical processes and patterns covering a broad range of time and length scales. Progress in experimental techniques and computational resources has stimulated the development of more refined and accurate mathematical and numerical models, capable of capturing many of the essentially nonlinear phenomena involved in friction.

cond-mat.soft↗

arXiv2016

Aftershocks in a frictional earthquake model

Inspired by spring-block models, we elaborate a "minimal" physical model of earthquakes which reproduces two main empirical seismological laws, the Gutenberg-Richter law and the Omori aftershock law. Our new point is to demonstrate that the simultaneous incorporation of ageing of contacts in the sliding interface and of elasticity of the sliding plates constitute the minimal ingredients to account for both laws within the same frictional model.

cond-mat.stat-mech↗

arXiv2016

Markov State Modeling of Sliding Friction

Markov State Modeling has recently emerged as a key technique for analyzing rare events in thermal equilibrium molecular simulations and finding metastable states. Here we export this technique to the study of friction, where strongly non-equilibrium events are induced by an external force. The approach is benchmarked on the well-studied Frenkel-Kontorova model, where we demonstrate the unprejudiced identification of the minimal basis microscopic states necessary for describing sliding, stick-slip and dissipation. The steps necessary for the application to realistic frictional systems are highlighted.

cond-mat.stat-mech↗

arXiv2016

Energy-momentum mapping of d-derived Au(111) states in a thin film

The quantum well states of a film can be used to sample the electronic structure of the parent bulk material and determine its band parameters. We highlight the benefits of two-dimensional film band mapping, with respect to complex bulk analysis, in an angle-resolved photoemission spectroscopy study of the 5d states of Au(111). Discrete 5d-derived quantum well states of various orbital characters form in Au(111) films and span the width of the corresponding bulk bands. For sufficiently thick films, the dispersion of these states samples the bulk band edges, as confirmed by first-principles calculations, thus providing the positions of the critical points of bulk Au in agreement with previously determined values. In turn, this analysis identifies several d-like surface states and resonances with large spin-splittings that originate from the strong spin-orbit coupling of the Au 5d atomic levels.

cond-mat.mtrl-sci↗

arXiv2015

Noncontact dissipation reveals critical central peak in SrTiO3

The critical fluctuations at second order structural transitions in a bulk crystal may affect the dissipation of mechanical probes even if completely external to the crystal surface. Here we show that noncontact force microscope dissipation bears clear evidence of the antiferrodistortive phase transition of SrTiO3, known for a long time to exhibit a unique, extremely narrow neutron scattering "central peak". The noncontact geometry suggests a central peak linear response coupling connected with strain. The detailed temperature dependence reveals for the first time the intrinsic central peak width of order 80 kHz, two orders of magnitude below the established neutron upper bound.

cond-mat.mes-hall↗

arXiv2014

Squeezout phenomena and boundary layer formation of a model ionic liquid under confinement and charging

Electrical charging of parallel plates confining a model ionic liquid down to nanoscale distances yields a variety of charge-induced changes in the structural features of the confined film. That includes even-odd switching of the structural layering and charging-induced solidification and melting, with important changes of local ordering between and within layers, and of squeezout behavior. By means of molecular dynamics simulations, we explore this variety of phenomena in the simplest charged Lennard-Jones coarse-grained model including or excluding the effect a neutral tail giving an anisotropic shape to one of the model ions. Using these models and open conditions permitting the flow of ions in and out of the interplate gap, we simulate the liquid squeezout to obtain the distance dependent structure and forces between the plates during their adiabatic appraoch under load. Simulations at fixed applied force illustrate an effective electrical pumping of the ionic liquid, from a thick nearly solid film that withstands the interplate pressure for high plate charge to complete squeezout following melting near zero charge. Effective enthalpy curves obtained by integration of interplate forces versus distance show the local minima that correspond to layering, and predict the switching between one minimum and another under squeezing and charging.

cond-mat.mtrl-sci↗

arXiv2014

Collective spin 1 singlet phase in high pressure oxygen

Oxygen, one of the most common and important elements in nature, has an exceedingly well explored phase diagram under pressure, up and beyond 100 GPa. At low temperatures, the low pressures antiferromagnetic phases below 8 GPa where O$_2$ molecules have spin S=1 are followed by the broad apparently nonmagnetic $ε$ phase from about 8 to 96 GPa. In this phase which is our focus molecules group structurally together to form quartets while switching, as believed by most, to spin S=0. Here we present theoretical results strongly connecting with existing vibrational and optical evidence, showing that this is true only above 20 GPa, whereas the S=1 molecular state survives up to at about 20 GPa. The $ε$ phase thus breaks up into two: a spinless $ε_0$ (20-96 GPa), and another $ε_1$ (8-20 GPa) where the molecules have S=1 but possess only short range antiferromagnetic correlations. A local spin liquid-like singlet ground state akin to some earlier proposals and whose optical signature we identify in existing data, is proposed for this phase. Our proposed phase diagram thus has a first order phase transition just above 20 GPa, extending at finite temperature and most likely terminating into a crossover with a critical point near 30 GPa and 200 K.

cond-mat.str-el↗

arXiv2014

Soliton dynamics in a solid lubricant during sliding friction

Recent highly idealized model studies of lubricated nanofriction for two crystalline sliding surfaces with an interposed thin solid crystalline lubricant layer showed that the overall relative velocity of the lubricant $v_{\rm lub} / v_{\rm slider}$ depends only on the ratio of the lattice spacings, and retains a strictly constant value even when system parameters are varied within a wide range. This peculiar "quantized" dynamical locking was understood as due to the sliding-induced motion of misfit dislocations, or soliton structures. So far, the practical relevance of this concept to realistic sliding three dimensional crystals has not been demonstrated. In this work, by means of classical molecular dynamics simulations and theoretical considerations, we realize a realistic three-dimensional crystal-lubricant-crystal geometry. Results show that the flux of lubricant particles associated to the advancing soliton lines gives rise here too to a quantized velocity ratio. Moreover, depending on the interface lattice spacing mismatch, both forward and backward quantized motion of the lubricant is predicted. The persistence under realistic conditions of the dynamically pinned state and quantized sliding is further investigated by varying sliding speed, temperature, load, and lubricant film thickness. The possibilities of experimental observation of quantized sliding are also discussed.

cond-mat.soft↗

arXiv2014

From density functional to Kondo: magnetic impurities in nanotubes

Low-temperature electronic conductance in nanocontacts, scanning tunneling microscopy (STM), and metal break junctions involving magnetic atoms or molecules is a growing area with important unsolved theoretical problems. While the detailed relationship between contact geometry and electronic structure requires a quantitative ab initio approach such as density functional theory (DFT), the Kondo many-body effects ensuing from the coupling of the impurity spin with metal electrons are most properly addressed by formulating a generalized Anderson impurity model to be solved with, for example, the numerical renormalization group (NRG) method. Since there is at present no seamless scheme that can accurately carry out that program, we have in recent years designed a systematic method for semiquantitatively joining DFT and NRG. We apply this DFT-NRG scheme to the ideal conductance of single wall (4,4) and (8,8) nanotubes with magnetic adatoms (Co and Fe), both inside and outside the nanotube, and with a single carbon atom vacancy. A rich scenario emerges, with Kondo temperatures generally in the Kelvin range, and conductance anomalies ranging from a single channel maximum to destructive Fano interference with cancellation of two channels out of the total four. The configuration yielding the highest Kondo temperature (tens of Kelvins) and a measurable zero-bias anomaly is that of a Co or Fe impurity inside the narrowest nanotube. The single atom vacancy has a spin, but a very low Kondo temperature is predicted. The geometric, electronic, and symmetry factors influencing this variability are all accessible, which makes this approach methodologically instructive and highlights many delicate and difficult points in the first-principles modeling of the Kondo effect in nanocontacts.

cond-mat.str-el↗

arXiv2013

High-pressure lubricity at the meso- and nanoscale

The increase of sliding friction upon increasing load is a classic in the macroscopic world. Here we discuss the possibility that friction rise might sometimes turn into a drop when, at the mesoscale and nanoscale, a confined lubricant film separating crystalline sliders undergoes strong layering and solidification. Under pressure, transitions from N to N-1 layers may imply a change of lateral periodicity of the crystallized lubricant sufficient to alter the matching of crystal structures, influencing the ensuing friction jump. A pressure-induced friction drop may occur as the shear gradient maximum switches from the lubricant middle, marked by strong stick-slip with or without shear melting, to the crystalline slider-lubricant interface, characterized by smooth superlubric sliding. We present high pressure sliding simulations to display examples of frictional drops, suggesting their possible relevance to the local behavior in boundary lubrication.

cond-mat.mtrl-sci↗

arXiv2012

Optimal Energy Dissipation in Sliding Friction Simulations

Non-equilibrium molecular dynamics simulations, of crucial importance in sliding friction, are hampered by arbitrariness and uncertainties in the removal of the frictionally generated Joule heat. Building upon general pre-existing formulation, we implement a fully microscopic dissipation approach which, based on a parameter-free, non-Markovian, stochastic dynamics, absorbs Joule heat equivalently to a semi-infinite solid and harmonic substrate. As a test case, we investigate the stick-slip friction of a slider over a two-dimensional Lennard-Jones solid, comparing our virtually exact frictional results with approximate ones from commonly adopted dissipation schemes. Remarkably, the exact results can be closely reproduced by a standard Langevin dissipation scheme, once its parameters are determined according to a general and self-standing variational procedure.

cond-mat.mtrl-sci↗