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We discuss the proposal of a new method to transform a f(R) metric gravity theory into a general relativistic theory including an auxiliary scalar field, recently introduced by S. Cotsakis et al. We argue that (i) the fact that the fourth order equations of f(R) metric gravity can be recast (via a Legendre transformation) into Einstein equations without any conformal rescaling has been thoroughly clarified in the previous literature, and (ii) the newly proposed method produces a set of equations that are not equivalent to the original theory. In the conclusion, a comment is added on another aspect of the Legendre transformation which seems to be generally overlooked.

Protein subcellular localization is an important factor in normal cellular processes and disease. While many protein localization resources treat it as static, protein localization is dynamic and heavily influenced by biological context. Biological pathways are graphs that represent a specific biological context and can be inferred from large-scale data. We develop graph algorithms to predict the localization of all interactions in a biological pathway as an edge-labeling task. We compare a variety of models including graph neural networks, probabilistic graphical models, and discriminative classifiers for predicting localization annotations from curated pathway databases. We also perform a case study where we construct biological pathways and predict localizations of human fibroblasts undergoing viral infection. Pathway localization prediction is a promising approach for integrating publicly available localization data into the analysis of large-scale biological data., Comment: 35 pages, 14 figures

Aiming to improve fabrication protocols for boron nitride and graphene (h-BNG) lateral heterostructures, we studied the growth of h-BNG thin films on platinum and their behavior in an oxygen environment. We employed a surface science approach based on advanced spectroscopy and imaging techniques to investigate the evolution of surface stoichiometry and chemical intermediates at each reaction step. During oxygen exposure at increasing temperatures, we observed progressive and subsequent intercalation of oxygen, and selective etching of graphene accompanied by the oxidation of boron. Additionally, by exploiting the O2 etching selectivity towards graphene at 250{\deg}C and repeating growth cycles, we obtained in-plane h-BNG layers with controllable compositions and vertically stacked h-BN/Gr heterostructures without the use of consecutive transfer procedures. The growth using a single precursor molecule can be beneficial for the development of versatile atomically thin layers for electronic devices.

The electronic structure of low nanoscale (LNS) intrinsic silicon (i-Si) embedded in SiO2 vs. Si3N4 shifts away from vs. towards the vacuum level Evac, as described by the Nanoscale Electronic Structure Shift Induced by Anions at Surfaces (NESSIAS). Here, we fully explain the NESSIAS based on the quantum chemical properties of the elements involved. Deriving an analytic parameter Lambda to predict the highest occupied molecular orbital energy of Si nanocrystals (NCs), we use various hybrid-DFT methods and NC sizes to verify the accuracy of Lambda. We report on first experimental data of Si nanowells (NWells) embedded in SiO2 vs. Si3N4 by X-ray absorption spectroscopy in total fluorescence yield mode (XAS-TFY) which are complemented by ultraviolet photoelectron spectroscopy (UPS), characterizing their conduction band and valence band edge energies E_C and E_V, respectively. Scanning the valence band sub-structure by UPS over NWell thickness, we derive an accurate estimate of EV shifted purely by spatial confinement, and thus the actual E_V shift due to NESSIAS. For 1.9 nm thick NWells in SiO2 vs. Si3N4, we get offsets of Delta E_C = 0.56 eV and Delta E_V = 0.89 eV, demonstrating a type II homojunction in LNS i-Si. This p/n junction generated by the NESSIAS eliminates any deteriorating impact of impurity dopants, offering undoped ultrasmall Si electronic devices with much reduced physical gate lengths and CMOS-compatible materials., Comment: 13 pages, 11 figures; supplemental info not included (too big)

The Beamline for Advanced diCHroism (BACH) of the Istituto Officina dei Materiali-Consiglio Nazionale delle Ricerche (IOM-CNR), operating at Elettra synchrotron in Trieste (Italy), works in the extreme ultra violet (EUV)-soft X-ray photon energy range with selectable light polarization, high energy resolution, brilliance and time resolution. The beamline offers a multi-technique approach for the investigation of the electronic, chemical, structural, magnetic, and dynamical properties of materials. Recently one of the three end-stations has been dedicated to experiments based on electron transfer processes at the solid/liquid interfaces and during photocatalytic or electrochemical reactions. Suitable cells to perform soft X-ray spectroscopy in the presence of liquids and reagent gases at ambient pressure were developed. Here we present two types of static cells working in transmission or in fluorescence yield, and an electrochemical flow cell which allows to carry out cyclic voltammetry in situ, electrodeposition on a working electrode (WE) and to study chemical reactions in-operando conditions. Examples of X-ray absorption spectroscopy (XAS) measurements performed in ambient conditions and during electrochemical experiments in liquid are presented., Comment: 30 pages, 14 figures, accepted by Review of Scientific Instruments

We observe that the so-called Generalised Equipartition Law for hamiltonian systems is actually valid only under specific hypotheses -- unfortunately omitted in some textbooks -- which limit its applicability when dealing with nonlinear systems. We introduce a new coordinate-independent generalisation which overcomes this problem, and moreover can be applied to a larger set of functions. A simple example of application is discussed.

We propose a non-standard separation of variables for the classical integrable XXX and XXZ spin chains with degenerate twist matrix. We show that for the case of such twist matrices one can interchange the role of classical separating functions $A(u)$ and $B(u)$ and construct a new full set of separated variables, satisfying simpler equation of separation and simpler Abel equations in comparison with the standard separated variables of Sklyanin. We show that for certain cases of the twist matrices the constructed separated variables can be directly identified with action-angle coordinates.

We have experimentally determined the lateral registry and geometric structure of free-base porphine (2H-P) and copper-metalated porphine (Cu-P) adsorbed on Cu(111), by means of energy-scanned photoelectron diffraction (PhD), and compared the experimental results to density functional theory (DFT) calculations that included van der Waals corrections within the Tkatchenko-Scheffler approach. Both 2H-P and Cu-P adsorb with their center above a surface bridge site. Consistency is obtained between the experimental and DFT-predicted structural models, with a characteristic change in the corrugation of the four N atoms of the molecule's macrocycle following metalation. Interestingly, comparison with previously published data for cobalt porphine adsorbed on the same surface evidences a distinct increase in the average height of the N atoms above the surface through the series 2H-P, Cu-P, cobalt porphine. Such an increase strikingly anti-correlates the DFT-predicted adsorption strength, with 2H-P having the smallest adsorption height despite the weakest calculated adsorption energy. In addition, our findings suggest that for these macrocyclic compounds, substrate-to-molecule charge transfer and adsorption strength may not be univocally correlated.

In the framework of alternative metric gravity theories, it has been shown by several authors that a generic Lagrangian depending on the Riemann tensor describes a theory with 8 degrees of freedom (which reduce to 3 for f(R) Lagrangians depending only on the curvature scalar). This result is often related to a reformulation of the fourth-order equations for the metric into a set of second-order equations for a multiplet of fields, including a massive scalar field and a massive spin-2 field. In this article we investigate an issue which does not seem to have been addressed so far: in ordinary general-relativistic field theories, all fundamental fields (i.e. fields with definite spin and mass) reduce to test fields in some appropriate limit of the model, where they cease to act as sources for the metric curvature. In this limit, each of the fundamental fields can be excited from its ground state independently from the others. The question is: does higher-derivative gravity admit a test-field limit for its fundamental fields? It is easy to show that for a f(R) theory the test-field limit does exist; then, we consider the case of Lagrangians quadratically depending on the full Ricci tensor. We show that the constraint binding together the scalar field and the massive spin-2 field does not disappear in the limit where they should be expected to act as test fields, except for a particular choice of the Lagrangian, which cause the scalar field to disappear (reducing to 7 DOF). We finally consider the addition of an arbitrary function of the quadratic invariant of the Weyl tensor and show that the resulting model still lacks a proper test-field limit. We argue that the lack of a test-field limit for the fundamental fields may constitute a serious drawback of the full 8 DOF higher-order gravity models, which is not encountered in the restricted 7 DOF or 3 DOF cases., Comment: Title and abstract modified to make the content of the paper more clear and readable

Metal nanostructures confined between sp2 hybridized 2D materials and solid supports are attracting attention for their potential application in new nanotechnologies. Model studies under well-defined conditions are valuable for understanding the fundamental aspects of the phenomena under 2D covers. In this work we investigate the intercalation of iron atoms through a single layer of mixed graphene and hexagonal boron nitride on Pt(111) using a combination of spectroscopic and microscopic techniques. Thermally activated diffusion of iron proceeds preferentially under graphene and only partially under hexagonal boron nitride areas. When oxygen is coadsorbed with iron, the intercalation rate is higher, and formation of B2O3 and oxygenated B-C species is observed. Our results suggest the possibility of confining ferromagnetic layers under heterostructures of graphene and hexagonal boron nitride with potential technological implications in the fields of spintronics, magnetic data storage or chemistry under 2D covers.

After reviewing the hole argument and its relations with initial value problem and general covariance, we shall discuss how much freedom one has to define the physical state of a system in a generally covariant (or gauge covariant) field theory. We shall show that in gauge covariant theories (and generally covariant theories with a a compact space) one has no freedom and one is forced to declare as physically equivalent two configurations which differ by a gauge transformation (or by a global spacetime diffeomorphism), as it is usually prescribed. On the contrary, when space is not compact, the result proven for the compact case does not hold true and one may have different options to define physically equivalent configurations, still preserving determinism., Comment: 12 pages

The Legendre transformation method, applied in 1987 to deal with purely metric gravitational Lagrangians with nonlinear dependence on the Ricci tensor, is extended to metric-affine models and is shown to provide a concise and insightful comparison of the dynamical content of the two variational frameworks., Comment: Variational principles and conservation laws in General Relativity - Workshop in memory of Prof. Mauro Francaviglia - Torino, June 25th-26th, 2015

MnSi has been extensively studied for five decades, nonetheless detailed information on the Fermi surface (FS) symmetry is still lacking. This missed information prevented from a comprehensive understanding the nature of the magnetic interaction in this material. Here, by performing angle-resolved photoemission spectroscopy on high-quality MnSi films epitaxially grown on Si(111), we unveil the FS symmetry and the evolution of the electronic structure across the paramagnetic-helimagnetic transition at T$_C$ $\sim$ 40 K, along with the appearance of sharp quasiparticle emission below T$_C$. The shape of the resulting FS is found to fulfill robust nesting effects. These effects can be at the origin of strong magnetic fluctuations not accounted for by state-of-art quasiparticle self-consistent GW approximation. From this perspective, the unforeseen quasiparticle damping detected in the paramagnetic phase and relaxing only below T$_C$, along with the persistence of the d-bands splitting well above T$_C$, at odds with a simple Stoner model for itinerant magnetism, open the search for exotic magnetic interactions favored by FS nesting and affecting the quasiparticles lifetime.

Bulk Rashba systems BiTeX (X = I, Br, Cl) are emerging as important candidates for developing spintronics devices, because of the coexistence of spin-split bulk and surface states, along with the ambipolar character of the surface charge carriers. The need of studying the spin texture of strongly spin-orbit coupled materials has recently promoted circular dichroic Angular Resolved Photoelectron Spectroscopy (cd-ARPES) as an indirect tool to measure the spin and the angular degrees of freedom. Here we report a detailed photon energy dependent study of the cd-ARPES spectra in BiTeX (X = I, Br and Cl). Our work reveals a large variation of the magnitude and sign of the dichroism. Interestingly, we find that the dichroic signal modulates differently for the three compounds and for the different spin-split states. These findings show a momentum and photon energy dependence for the cd-ARPES signals in the bulk Rashba semiconductor BiTeX (X = I, Br, Cl). Finally, the outcome of our experiment indicates the important relation between the modulation of the dichroism and the phase differences between the wave-functions involved in the photoemission process. This phase difference can be due to initial or final state effects. In the former case the phase difference results in possible interference effects among the photo-electrons emitted from different atomic layers and characterized by entangled spin-orbital polarized bands. In the latter case the phase difference results from the relative phases of the expansion of the final state in different outgoing partial waves., Comment: 6 pages, 4 figures

The electronic properties of the Mn:GaSe interface, produced by evaporating Mn at room temperature on an epsilon-GaSe(0001) single crystal surface, have been studied by soft X-ray spectroscopies. Substitutional effects of Mn replacing Ga cations and Mn-Se hybridization effects are found both in core level and valence band photoemission spectra. The Mn cation valence state is probed by XAS measurements at the Mn L-edge, which indicate that Mn diffuses into the lattice as a Mn2+ cation with negligible crystal field effects. The Mn spectral weight in the valence band is probed by resonant photoemission spectroscopy at the Mn L-edge, which also allowed an estimation of the charge transfer and Mott-Hubbard energies on the basis of impurity-cluster configuration-interaction model of the photoemission process. The charge transfer energy is found to scale with the energy gap of the system. Competing effects of Mn segregation on the surface have been identified, and the transition from the Mn diffusion through the surface to the segregation of metallic layers on the surface has been tracked by core-level photoemission., Comment: 9 pages,9 figures

NaOH-reacted graphite oxide film was prepared by decomposing epoxy groups in graphite oxide into hydroxyl and -ONa groups with NaOH solution. Ultrafast carrier dynamics of the sample were studied by time-resolved transient differential reflection (\DeltaR/R). The data show two exponential relaxation processes. The slow relaxation process (\sim2ps) is ascribed to low energy acoustic phonon mediated scattering. The electron-phonon coupling and first-principles calculation results demonstrate that - OH and -ONa groups in the sample are strongly coupled. Thus, we attribute the fast relaxation process (\sim0.17ps) to the coupling of hydroxyl and -ONa groups in the sample.

We use core-valence-valence (CVV) Auger spectra to probe the Coulomb repulsion between holes in the valence band of Fe pnictide superconductors. By comparing the two-hole final state spectra to density functional theory calculations of the single particle density of states, we extract a measure of the electron correlations that exist in these systems. Our results show that the Coulomb repulsion is highly screened and can definitively be considered as weak. We also find that there are differences between the 1111 and 122 families and even a small variation as a function of the doping, x, in Ba(Fe1 xCox)2As2. We discuss how the values of the hole-hole Coulomb repulsion obtained from our study relate to the onsite Coulomb parameter "U" used in model and first principles calculations based on dynamical mean field theory, and establish an upper bound for its effective value. Our results impose stringent constraints on model based phase diagrams, Comment: 16 pages, 4 figures

We shall here discuss a characterization of geodesics trajectories. We shall show that the action of the gravitational field on mass particles can be essentially identified with the force that cannot be absolutely eliminated. This leads to an alternative formulation of equivalence principle., Comment: 6 pages, reference added

We report an extensive study on the intrinsic bulk electronic structure of the high-temperature superconductor CeFeAsO0.89F0.11 and its parent compound CeFeAsO by soft and hard x-ray photoemission, x-ray absorption and soft-x-ray emission spectroscopies. The complementary surface/bulk probing depth, and the elemental and chemical sensitivity of these techniques allows resolving the intrinsic electronic structure of each element and correlating it with the local structure, which has been probed by extended-x-ray absorption fine structure spectroscopy. The measurements indicate a predominant 4f1 (i.e. Ce3+) initial state configuration for Cerium and an effective valence-band-to-4f charge-transfer screening of the core hole. The spectra also reveal the presence of a small Ce f0 initial state configuration, which we assign to the occurrence of an intermediate valence state. The data reveal a reasonably good agreement with the partial density of states as obtained in standard density functional calculations over a large energy range. Implications for the electronic structure of these materials are discussed., Comment: Accepted for publication in Phys. Rev. B

The orbital symmetries of electron doped iron-arsenide superconductors Ba(Fe1-xCox)2As2 have been measured with x-ray absorption spectroscopy. The data reveal signatures of Fe d electron itinerancy, weak electronic correlations, and a high degree of Fe-As hybridization related to the bonding topology of the Fe dxz+yz states, which are found to contribute substantially at the Fermi level. The energies and detailed orbital character of Fe and As derived unoccupied s and d states are found to be in remarkably good agreement with the predictions of standard density functional theory., Comment: Accepted for publication in Phys. Rev. B, 3 figures. Minor corrections added

The electronic structure in the normal state of CeFeAsO0.89F0.11 oxypnictide superconductors has been investigated with x-ray absorption and photoemission spectroscopy. All the data exhibit signatures of Fe d-electron itinerancy. Exchange multiplets appearing in the Fe 3s core level indicate the presence of itinerant spin fluctuations. These findings suggest that the underlying physics and the origin of superconductivity in these materials are likely to be quite different from those of the cuprate high-temperature superconductors. These materials provide opportunities for elucidating the role of magnetic fluctuations in high-temperature superconductivity., Comment: Shorter version. Accepted in Phys. Rev. Lett

We present an experimental study of the electronic structure of MnSi. Using X-ray Absorption Spectroscopy, X-ray photoemission and X-ray fluorescence we provide experimental evidence that MnSi has a mixed valence ground state. We show that self consistent LDA supercell calculations cannot replicate the XAS spectra of MnSi, while a good match is achieved within the atomic multiplet theory assuming a mixed valence ground state. We discuss the role of the electron-electron interactions in this compound and estimate that the valence fluctuations are suppressed by a factor of 2.5, which means that the Coulomb repulsion is not negligible.

A new Poisson structure on a subspace of the Kupershmidt algebra is defined. This Poisson structure, together with other two already known, allows to construct a trihamiltonian recurrence for an extension of the periodic Toda lattice with $n$ particles. Some explicit examples of the construction and of the first integrals found in this way are given., Comment: 24 pages

We present a systematic exposition of the Lagrangian field theory for the massive spin-two field generated in higher-derivative gravity. It has been noticed by various authors that this nonlinear field overcomes the well known inconsistency of the theory for a linear massive spin-two field interacting with Einstein's gravity. Starting from a Lagrangian quadratically depending on the Ricci tensor of the metric, we explore the two possible second-order pictures usually called "(Helmholtz-)Jordan frame" and "Einstein frame". In spite of their mathematical equivalence, the two frames have different structural properties: in Einstein frame, the spin-two field is minimally coupled to gravity, while in the other frame it is necessarily coupled to the curvature, without a separate kinetic term. We prove that the theory admits a unique and linearly stable ground state solution, and that the equations of motion are consistent, showing that these results can be obtained independently in either frame. The full equations of motion and the energy-momentum tensor for the spin--two field in Einstein frame are given, and a simple but nontrivial exact solution to these equations is found. The comparison of the energy-momentum tensors for the spin-two field in the two frames suggests that the Einstein frame is physically more acceptable. We point out that the energy-momentum tensor generated by the Lagrangian of the linearized theory is unrelated to the corresponding tensor of the full theory. It is then argued that the ghost-like nature of the nonlinear spin-two field, found long ago in the linear approximation, may not be so harmful to classical stability issues, as has been expected.

We show that for a class of dynamical systems, Hamiltonian with respect to three distinct Poisson brackets (P_0, P_1, P_2), separation coordinates are provided by the common roots of a set of bivariate polynomials. These polynomials, which generalise those considered by E. Sklyanin in his algebro-geometric approach, are obtained from the knowledge of: (i) a common Casimir function for the two Poisson pencils (P_1 - \lambda P_0) and (P_2 - \mu P_0); (ii) a suitable set of vector fields, preserving P_0 but transversal to its symplectic leaves. The frameworks is applied to Lax equations with spectral parameter, for which not only it unifies the separation techniques of Sklyanin and of Magri, but also provides a more efficient ``inverse'' procedure not involving the extraction of roots., Comment: 49 pages Section on reduction revisited

We derive a generic identity which holds for the metric (i.e. variational) energy-momentum tensor under any field transformation in any generally covariant classical Lagrangian field theory. The identity determines the conditions under which a symmetry of the Lagrangian is also a symmetry of the energy-momentum tensor. It turns out that the stress tensor acquires the symmetry if the Lagrangian has the symmetry in a generic curved spacetime. In this sense a field theory in flat spacetime is not self-contained. When the identity is applied to the gauge invariant spin-two field in Minkowski space, we obtain an alternative and direct derivation of a known no-go theorem: a linear gauge invariant spin-2 field, which is dynamically equivalent to linearized General Relativity, cannot have a gauge invariant metric energy-momentum tensor. This implies that attempts to define the notion of gravitational energy density in terms of the metric energy--momentum tensor in a field-theoretical formulation of gravity must fail., Comment: Revised version to match the published version in Class. Quantum Grav

According to a recent suggestion [1], the energy--momentum tensor for gravitating fields can be computed through a suitable rearrangement of the matter field equations, without relying on the variational definition. We show that the property observed by Accioly et al. in [1] is the consequence of a general identity, which follows from the covariance of the matter Lagrangian in much the same way as (generalized) Bianchi identities follow from the covariance of the purely gravitational Lagrangian. However, we also show that only in particular cases can this identity be used to obtain the actual form of the stress-energy tensor, while in general the method leads to ambiguities and possibly to wrong results. Moreover, in nontrivial cases the computations turn out to be more difficult than the standard variational technique., Comment: 5 pages, plain Tex, no figures, to appear in GRG Journal

Current generalizations of the classical Einstein-Hilbert Lagrangian formulation of General Relativity are reviewed. Some alternative variational principles are known to reproduce Einstein's gravitational equations, and should therefore be regarded as equivalent descriptions of the same physical model, while other variational principles ("Scalar-tensor theories" and "Higher-derivative theories") are commonly presented as truly alternative physical theories. Such theories, however, are also known to admit a reformulation which is formally identical to General Relativity (with auxiliary fields). The physical significance of this change of variables has been questioned by several authors in recent years. Here, we investigate to which extent purely affine, metric-affine, scalar-tensor and purely metric theories can be regarded as physically equivalent to GR; we show that in general this depends on which metric tensorfield is assumed to represent the true physical space-time geometry. For purely metric theories where the Lagrangian is a nonlinear function f(R) of the curvature scalar, we present an argument based on the definition of the physical energy, which leads one to regard the rescaled metric (Einstein frame) as the true physical one. As a direct consequence, the physical content of such "alternative" models is reset to coincide with General Relativity, and the "Nonlinear Gravity Theories" become nothing but exotic reformulations of General Relativity in terms of unphysical variables., Comment: 19 pages, plain TeX, no figures. Talk given at the XI Italian Conference on General Relativity and Gravitation (Trieste, Sept 26-30, 1994). improper line break (causing TeX error on line 340) fixed

We argue that in a nonlinear gravity theory, which according to well-known results is dynamically equivalent to a self-gravitating scalar field in General Relativity, the true physical variables are exactly those which describe the equivalent general-relativistic model (these variables are known as Einstein frame). Whenever such variables cannot be defined, there are strong indications that the original theory is unphysical. We explicitly show how to map, in the presence of matter, the Jordan frame to the Einstein one and backwards. We study energetics for asymptotically flat solutions. This is based on the second-order dynamics obtained, without changing the metric, by the use of a Helmholtz Lagrangian. We prove for a large class of these Lagrangians that the ADM energy is positive for solutions close to flat space. The proof of this Positive Energy Theorem relies on the existence of the Einstein frame, since in the (Helmholtz--)Jordan frame the Dominant Energy Condition does not hold and the field variables are unrelated to the total energy of the system., Comment: 37 pp., TO-JLL-P 3/93 Dec 1993