Erio Tosatti

Empa - Swiss Federal Laboratories for Materials Science and Technology, Duebendorf, Zurich, Switzerland

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Publications (540)2291.81 Total impact

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    ABSTRACT: 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.
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    ABSTRACT: The inertial sliding of physisorbed submonolayer islands on crystal surfaces contains unexpected information on the exceptionally smooth sliding state associated with incommensurate superlubricity and on the mechanisms of its disappearance. Here, in a joint quartz crystal microbalance and molecular dynamics simulation case study of Xe on Cu(111), we show how superlubricity emerges in the large size limit of naturally incommensurate Xe islands. As coverage approaches a full monolayer, theory also predicts an abrupt adhesion-driven two-dimensional density compression on the order of several per cent, implying a hysteretic jump from superlubric free islands to a pressurized commensurate immobile monolayer. This scenario is fully supported by the quartz crystal microbalance data, which show remarkably large slip times with increasing submonolayer coverage, signalling superlubricity, followed by a dramatic drop to zero for the dense commensurate monolayer. Careful analysis of this variety of island sliding phenomena will be essential in future applications of friction at crystal/adsorbate interfaces.
    Nature Nanotechnology 05/2015; DOI:10.1038/nnano.2015.106 · 33.27 Impact Factor
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    ABSTRACT: Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary search in order to identify the zero temperature lowest enthalpy structures of CS$_{2}$ for increasing pressure up to 200\,GPa. Surprisingly, the molecular $Cmca$ phase does not evolve into $\beta$-cristobalite as in CO$_{2}$, but transforms instead into phases HP2 and HP1, both recently described in high pressure SiS$_{2}$. HP1 in particular, with a wide stability range, is a layered $P2_{1}/c$ structure characterized by pairs of edge-sharing tetrahedra, and theoretically more robust than all other CS$_{2}$ phases discussed so far. Its predicted Raman spectrum and pair correlation function agree with experiment better than those of $\beta$-cristobalite, and further differences are predicted between their respective IR spectra. The band gap of HP1-CS$_{2}$ is calculated to close under pressure yielding an insulator-metal transition near 50 GPa in agreement with experimental observations. However, the metallic density of states remains modest above this pressure, suggesting a different origin for the reported superconductivity.
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    ABSTRACT: Colloidal 2D monolayers sliding in an optical lattice are of recent importance as a frictional system. In the general case when the monolayer and optical lattices are incommensurate, we predict two important novelties, one in the static equilibrium structure, the other in the frictional behavior under sliding. Structurally, realistic simulations show that the colloid layer should possess in full equilibrium a small misalignment rotation angle relative to the optical lattice, an effect so far unnoticed but visible in some published experimental moir\'e patterns. Under sliding, this misalignment has the effect of boosting the colloid monolayer friction by a considerable factor over the hypothetical aligned case discussed so far. A frictional increase of similar origin must generally affect other incommensurate adsorbed monolayers and contacts, to be sought out case by case.
    Physical Review Letters 03/2015; 114(10). DOI:10.1103/PhysRevLett.114.108302 · 7.73 Impact Factor
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    ABSTRACT: 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.
    The Journal of Chemical Physics 12/2014; 142(6). DOI:10.1063/1.4907747 · 3.12 Impact Factor
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    ABSTRACT: The static friction preventing the free sliding of nanosized rare gas solid islands physisorbed on incommensurate crystalline surfaces is not completely understood. Simulations modeled on Kr/Pb(111) highlights the importance and the scaling behavior of the island's edge contribution to static friction.
    Nanoscale 12/2014; 7(5). DOI:10.1039/C4NR06521B · 6.74 Impact Factor
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    ABSTRACT: The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c \to$ 2H$_a$ layer sliding structural transition at 20 GPa and a band overlap semiconductor-semimetal transition in the same pressure range. The 2H$_a$ structure is known to persist up to pressure of 81 GPa but properties at higher pressures remain experimentally unknown. Here we predict, with a reliable first-principles evolutionary search, that major structural transformations should take place in equilibrium at higher pressures near 130-140 GPa. The main motif is a decomposition into MoS + S, also heralded in a small bimolecular cell by the appearance of a metastable non-layered metallic MoS$_2$ structure with space group \textit{P4/mmm}. Unlike semimetallic 2H$_a$-MoS$_2$, both this phase and sulphur in the fully phase separated system are fully metallic and superconducting with higher critical temperatures than alkali-intercalated MoS$_2$.
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    ABSTRACT: Band splittings, chiral spin polarization and topological surface states generated by spin-orbit interactions at crystal surfaces are receiving a lot of attention for their potential device applications as well as fascinating physical properties. Most studies have focused on sp states near the Fermi energy, which are relevant for transport and have long lifetimes. Far less explored, though in principle stronger, are spin-orbit interaction effecs within d states, including those deep below the Fermi energy. Here, we report a joint photoemission/ab initio study of spin-orbit effects in the deep d orbital surface states of a 24-layer Au film grown on Ag(111) and a 24-layer Ag film grown on Au(111), singling out a conical intersection (Dirac cone) between two surface states in a large surface-projected gap at the time-reversal symmetric M points. Unlike the often isotropic dispersion at Gamma point Dirac cones, the M point cones are strongly anisotropic. An effective k.p Hamiltonian is derived to describe the anisotropic band splitting and spin polarization near the Dirac cone.
    Physical Review B 11/2014; 91(4). DOI:10.1103/PhysRevB.91.045432 · 3.66 Impact Factor
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    ABSTRACT: Bulk electrical dissipation caused by charge-density-wave (CDW) depinning and sliding is a classic subject. We present a novel local, nanoscale mechanism describing the occurrence of mechanical dissipation peaks in the dynamics of an atomic force microscope tip oscillating above the surface of a CDW material. Local surface 2$\pi$ slips of the CDW phase are predicted to take place giving rise to mechanical hysteresis and large dissipation at discrete tip surface distances. The results of our static and dynamic numerical simulations are believed to be relevant to recent experiments on NbSe$_2$; other candidate systems in which similar effects should be observable are also discussed.
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    ABSTRACT: Bulk electrical dissipation caused by charge-density-wave (CDW) depinning and sliding is a classic subject. We present a novel local, nanoscale mechanism describing the occurrence of mechanical dissipation peaks in the dynamics of an atomic force microscope tip oscillating above the surface of a CDW material. Local surface 2$\pi$ slips of the CDW phase are predicted to take place giving rise to mechanical hysteresis and large dissipation at discrete tip surface distances. The results of our static and dynamic numerical simulations are believed to be relevant to recent experiments on NbSe$_2$; other candidate systems in which similar effects should be observable are also discussed.
    Physical Review B 09/2014; 89(24). DOI:10.1103/PhysRevB.89.245416 · 3.66 Impact Factor
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    ABSTRACT: The surface of a crystal made of roughly spherical molecules exposes, above its bulk rotational phase transition at T= Tr, a carpet of freely rotating molecules, possibly functioning as “nanobearings” in sliding friction. We explored by extensive molecular dynamics simulations the frictional and adhesion changes experienced by a sliding C60 flake on the surface of the prototype system C60 fullerite. At fixed flake orientation both quantities exhibit only a modest frictional drop of order 20% across the transition. However, adhesion and friction drop by a factor of 2 as the flake breaks its perfect angular alignment with the C60 surface lattice suggesting an entropy-driven aligned-misaligned switch during pull-off at Tr. The results can be of relevance for sliding Kr islands, where very little frictional differences were observed at Tr, but also to the sliding of C60 -coated tip, where a remarkable factor 2 drop has been reported.
    Nanoscale 09/2014; DOI:10.1039/C4NR04641B · 6.74 Impact Factor
  • O M Braun, Erio Tosatti
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    ABSTRACT: 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 point is to demonstrate that the simultaneous incorporation of aging of contacts in the sliding interface and of elasticity of the sliding plates constitutes the minimal ingredients to account for both laws within the same frictional model.
    Physical Review E 09/2014; 90(3-1):032403. DOI:10.1103/PhysRevE.90.032403 · 2.33 Impact Factor
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    ABSTRACT: The damaging effect of strong electron-electron repulsion on regular, electron-phonon %$s$-wave superconductivity is a standard tenet. In spite of that, an increasing number of compounds such as fullerides and more recently alkali-doped aromatics exhibit %$s$-wave or presumably $s$ wave superconductivity despite very narrow bands and very strong electron repulsion. Here, we explore superconducting solutions of a model Hamiltonian inspired by the electronic structure of alkali doped aromatics. The model is a two-site, two-narrow-band metal with a single intersite phonon, leading to attraction-mediated, two-order parameter superconductivity. On top of that, the model includes a repulsive on-site Hubbard $U$, whose effect on the superconductivity we study. Starting within mean field, we find that $s \pm$ superconductivity is the best solution surviving the presence of $U$, whose effect is canceled out by the opposite signs of the two order parameters. The correlated Gutzwiller study that follows is necessary because without electron correlations the superconducting state would in this model be superseded by an antiferromagnetic insulating state with lower energy. The Gutzwiller correlations lower the energy of the metallic state, with the consequence that the $s \pm$ superconducting state is stabilized and even strengthened for small Hubbard $U$.
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    ABSTRACT: The Gutzwiller projector technique has long been known as a method to include correlations in electronic structure calculations. We describe a model implementation for a Gutzwiller + LDA calculation in a localized-orbital restricted basis framework, emphasizing the protocol step by step and illustrating our specific procedure for this and future applications. We demonstrate the method with a classic problem, the ferromagnetism of bulk bcc Fe, whose nature is attracting fresh interest. In the conventional Stoner-Wohlfarth model, and in spin-polarized LDA calculations, the ferromagnetic ordering of iron sets in so that the electrons can reduce their mutual Coulomb repulsion, at the cost of some increase of electron kinetic energy. This balance may, however, be altered by correlations, which are strong for localized d orbitals. The present localized basis Gutzwiller + LDA calculation demonstrates how the ferromagnetic ordering of Fe may, in fact, entrain a decrease of kinetic energy at the cost of some increase of potential energy. This happens because, as foreshadowed long ago by Goodenough and others and more recently supported by LDA-DMFT calculations, correlations cause e(g) and t(2g) d orbitals to behave differently, with the weakly propagating e(g) states fully spin polarized and almost localized, and only t(2g) states forming a broad partly filled itinerant band. Owing to an intra-atomic Hund's rule exchange that aligns e(g) and t(2g) spins, the propagation of itinerant t(2g) holes is favored when different atomic spins are ferromagnetically aligned. This suggests a strong analogy with double exchange in iron ferromagnetism.
    Physical Review B 09/2014; 90(12). DOI:10.1103/PhysRevB.90.125102 · 3.66 Impact Factor
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    S. Shahab Naghavi, Erio Tosatti
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    ABSTRACT: Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected, but such basic elements as the stoichiometry, crystal structure, and electronic bands are still speculative. We seek to predict the crystal structure of M3-phenanthrene (M = K, Rb) using ab-initio evolutionary simulation in conjunction with density functional theory (DFT), and find metal but also insulator phases with distinct structures. The original P21 herringbone structure of the pristine molecular crystal is generally abandoned in favor of different packing and chemical motifs. The metallic phases are frankly ionic with three electrons acquired by each molecule. In the nonmagnetic insulating phases the alkalis coalesce reducing the donated charge from three to two per phenanthrene molecule. A similar search for K3-picene yields an old and a new structure, with unlike potassium positions and different electronic bands, but both metallic retaining the face-to-edge herringbone structure and the P21 symmetry of pristine picene. Both the new K3-picene and the best metallic M3-phenanthrene are further found to undergo a spontaneous transition from metal to antiferromagnetic insulator when spin polarization is allowed, a transition which is not necessarily real, but which underlines the necessity to include correlations beyond DFT. Features of the metallic phases that may be relevant to phonon-driven superconductivity are underlined.
    Physical Review B 08/2014; 90(7). DOI:10.1103/PhysRevB.90.075143 · 3.66 Impact Factor
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    ABSTRACT: The damaging effect of strong electron-electron repulsion on regular, electron-phonon superconductivity is a standard tenet. In spite of that, an increasing number of compounds such as fullerides and more recently alkali-doped aromatics exhibit superconductivity despite very narrow bands and very strong electron repulsion. Here, we explore superconducting solutions of a model Hamiltonian inspired by the electronic structure of alkali-doped aromatics. The model is a two-site, two-narrow-band metal with a single intersite phonon, leading to attraction-mediated, two-order parameter superconductivity. On top of that, the model includes a repulsive onsite Hubbard U, whose effect on the superconductivity we study. Starting within mean field, we find that s(+/-) superconductivity is the best solution surviving the presence of U, whose effect is canceled out by the opposite signs of the two order parameters. The correlated Gutzwiller study that follows is necessary because without electron correlations, the superconducting state would in this model be superseded by an antiferromagnetic insulating state with lower energy. The Gutzwiller correlations lower the energy of the metallic state, with the consequence that the s(+/-) superconducting state is stabilized and even strengthened for small Hubbard U.
    Physical Review B 08/2014; 90(6). DOI:10.1103/PhysRevB.90.064512 · 3.66 Impact Factor
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    ABSTRACT: Oxygen, one of the most common and important elements in nature, has an exceedingly well-explored phase diagram under pressure, up to and beyond 100 GPa. At low temperatures, the low-pressure antiferromagnetic phases below 8 GPa where O2 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 about 20 GPa. The ε phase thus breaks up into two: a spinless ε0 (20-96 GPa), and another ε1 (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.
    Proceedings of the National Academy of Sciences 07/2014; 111(29). DOI:10.1073/pnas.1404590111 · 9.81 Impact Factor
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    ABSTRACT: Layered molybdenum dichalchogenides are semiconductors whose gap is controlled by delicate interlayer interactions. The gap tends to drop together with the interlayer distance, suggesting collapse and metallization under pressure. We predict, based on first-principles calculations, that layered semiconductors 2H(c)-MoSe2 and 2H(c)-MoTe2 should undergo metallization at pressures between 28 and 40 GPa (MoSe2) and 13 and 19 GPa (MoTe2). Unlike MoS2 where a 2H(c) -> 2H(a) layer-sliding transition is known to take place, these two materials appear to preserve the original 2H(c) layered structure at least up to 100 GPa and to increasingly resist lubric layer sliding under pressure. Similar to metallized MoS2, they are predicted to exhibit a low density of states at the Fermi level, and presumably very modest superconducting temperatures, if any. We also study the beta-MoTe2 structure, metastable with a higher enthalpy than 2H(c)-MoTe2. Despite its ready semimetallic and (weakly) superconducting character already at zero pressure, metallicity is not expected to increase dramatically with pressure.
    Physical Review B 07/2014; 90(3). DOI:10.1103/PhysRevB.90.035108 · 3.66 Impact Factor
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    ABSTRACT: In standard nucleation theory, the nucleation process is characterized by computing ΔΩ(V), the reversible work required to form a cluster of volume V of the stable phase inside the metastable mother phase. However, other quantities besides the volume could play a role in the free energy of cluster formation, and this will in turn affect the nucleation barrier and the shape of the nucleus. Here we exploit our recently introduced mesoscopic theory of nucleation to compute the free energy cost of a nearly spherical cluster of volume V and a fluctuating surface area A, whereby the maximum of ΔΩ(V) is replaced by a saddle point in ΔΩ(V, A). Compared to the simpler theory based on volume only, the barrier height of ΔΩ(V, A) at the transition state is systematically larger by a few kBT. More importantly, we show that, depending on the physical situation, the most probable shape of the nucleus may be highly non-spherical, even when the surface tension and stiffness of the model are isotropic. Interestingly, these shape fluctuations do not influence or modify the standard Classical Nucleation Theory manner of extracting the interface tension from the logarithm of the nucleation rate near coexistence.
    The Journal of Chemical Physics 03/2014; 140(9):094501. DOI:10.1063/1.4866971 · 3.12 Impact Factor
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    ABSTRACT: 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.
    Physical Review B 02/2014; 89(9). DOI:10.1103/PhysRevB.89.094301 · 3.66 Impact Factor

Publication Stats

11k Citations
2,291.81 Total Impact Points

Institutions

  • 2014
    • Empa - Swiss Federal Laboratories for Materials Science and Technology
      Duebendorf, Zurich, Switzerland
  • 1982–2014
    • Scuola Internazionale Superiore di Studi Avanzati di Trieste
      Trst, Friuli Venezia Giulia, Italy
  • 1977–2014
    • Abdus Salam International Centre for Theoretical Physics
      Trst, Friuli Venezia Giulia, Italy
  • 2005
    • Forschungsinstitut Futtermitteltechik der IFF
      Brunswyck, Lower Saxony, Germany
  • 2004
    • Pierre and Marie Curie University - Paris 6
      Lutetia Parisorum, Île-de-France, France
  • 1976–2001
    • Università degli Studi di Messina
      • Dipartimento di Fisica e di Scienze della Terra
      Messina, Sicily, Italy
  • 1968–2001
    • Scuola Normale Superiore di Pisa
      Pisa, Tuscany, Italy
  • 1978–2000
    • Università degli Studi di Trieste
      • Department of Physics
      Trst, Friuli Venezia Giulia, Italy
    • Stanford University
      Palo Alto, California, United States
    • INO - Istituto Nazionale di Ottica
      Florens, Tuscany, Italy
  • 1999
    • University of Milan
      Milano, Lombardy, Italy
  • 1997
    • University of Padova
      Padua, Veneto, Italy
  • 1994
    • University of Geneva
      • Department of Physical Chemistry
      Genève, Geneva, Switzerland
    • Forschungszentrum Jülich
      Jülich, North Rhine-Westphalia, Germany
  • 1990
    • University of Naples Federico II
      • Department of Physical Sciences
      Napoli, Campania, Italy
  • 1985
    • University of Groningen
      Groningen, Groningen, Netherlands
  • 1972–1977
    • National Research Council
      • Institute of Biophysics IBF
      Roma, Latium, Italy
  • 1974–1976
    • University of Rome Tor Vergata
      • Dipartimento di Fisica
      Roma, Latium, Italy
  • 1969
    • Università di Pisa
      Pisa, Tuscany, Italy