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Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its consequences should be investigated.Total energy calculations of finite ribbons using spin polarized Density Functional Theory (DFT) show that ribbon's charging is feasible. Energies for Pariser-Parr-Pople (PPP) model Hamiltonian are compatible with DFT allowing the study of larger systems. Results for neutral ribbons indicate: i) the fundamental gap of spin polarized (non polarized) solutions is larger (smaller) than experimental data, ii) the ground state is spin polarized, a characteristic still not observed experimentally. Total energy of GNRs decreases with the number of captured electrons reaching a minimum for a number that mainly depends on zigzag edges size. The following changes with respect to neutral GNRs are noted: i) the ground state is not spin polarized, ii) fundamental gap is in-between that of spin polarized and non polarized solutions of neutral ribbons, iii) while in neutral ribbons valence and conduction band onsets vs. the fundamental gap, linearly and symmetrically approach mid-gap with slope 0.5, charging induces Fermi level pinning, i.e., the slopes of the valence and conduction bands being about 0.1 and 0.9, in agreement with experiment., Comment: 15 pages containing seven figures, changes in notation and presentation, unpublished

Potassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible structures for stoichiometric KPentacene (1:1), K2Pentacene (2:1) and K3Pentacene (3:1) compounds are theoretically investigated. Detailed densities of states for all of them are presented. As a more prominent result, a new monoclinic structure has been stabilized for the potassium richer material that could correspond to the recently synthesized superconducting phase of K3Pentacene. Although energetically unfavorable, it is the only metallic candidate found to date., Comment: Please, write an e-mail to jav@icmm.csic.es if you need some of the structural data mentioned in the manuscript (.cif files)

Controlling the forbidden gap of graphene nano-ribbons (GNR) is a major challenge that has to be attained if this attractive material has to be used in micro- and nano-electronics. Using an unambiguous notation {m,n}-GNR, where m (n) is the number of six carbon rings in the arm-chair (zig-zag) directions, we investigate how varies the HOMO-LUMO gap when the size of the GNR is varied by increasing either m or n, while keeping the other variable fixed. It is shown that no matter whether charge- or spin-density-waves solutions are considered, the gap varies smoothly when n is kept fixed whereas it oscillates when the opposite is done, posing serious difficulties to the control of the gap. It is argued that the origin of this behavior is the fact that excess or defect charges or magnetic moments are mostly localized at zig-zag edges., Comment: 7 pages, 7 figures

Detailed electronic structure calculations of picene clusters doped by potassium modeling the crystalline K3picene structure show that while two electrons are completely transferred from potassium atoms to the LUMO of pristine picene, the third one remains closely attached to both material components. Multiconfigurational analysis is necessary to show that many structures of almost degenerate total energies compete to define the cluster ground state. Our results prove that the 4s orbital of potassium should be included in any interaction model describing the material. We propose a quarter filled two orbital model as the most simple model capable of describing the electronic structure of K-intercalated picene. Precise solutions obtained by a development of Lanczos method show low energy electronic excitations involving orbitals located at different positions. Consequently, metallic transport is possible in spite of the clear dominance of interaction over hopping., Comment: 12 pages, 10 figures (6 of them really heavy)

The Extended Hubbard Hamiltonian used by the Condensed Matter community is nothing but a simplified version of the Pariser, Parr and Pople Hamiltonian, well established in the Quantum Chemistry community as a powerful tool to describe the electronic structure of {\pi}-conjugated planar Polycyclic Aromatic Hydrocarbons (PAH). We show that whenever the interaction potential is non-local, unphysical charge inhomogeneities may show up in finite systems, provided that electrons are not neutralized by the ion charges. Increasing the system size does not solve the problem when the potential has an infinite range, and for finite range potentials these charge inhomogeneities become slowly less important as the potential range decreases and/or the system size increases. Dimensionality does also play a major role. Examples in bi-dimensional systems, such as planar PAH and graphene, are discussed to some extent.

The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene conduction band, rendering the system metallic. The Fermi surface for the experimental X-rays unit cell is composed of two sheets with marked one and two dimensional character respectively., Comment: 4 pages, 5 figures. arXiv admin note: substantial text overlap with arXiv:1106.0377

Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results show that applying stress to the graphene substrate can lower the barrier to dissociation of molecular hydrogen by a factor of six, and change the process from endothermic to exothermic. These values for the barrier and the heat of reaction, unlike the zero stress values, are compatible with the time scales observed in experiments. Diffusion, on the other hand, is not greatly modified by stress. We analyse the electronic structure for configurations relevant to molecular dissociation and adsorption of atomic hydrogen on a graphene single layer. An absolute band gap of 0.5 eV is found for the equilibrium optimum configuration for a narrow range of coverages ($\theta \approx 0.25$). This value is in good agreement with experiment [Elias et al., Science {\bf 323}, 610 (2009)].

The geometrical and electronic structure of potassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene conduction band, rendering the system metallic. The Fermi surface for the experimental X-rays structure is composed of two sheets with marked one and two dimensional character respectively.

The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal structure parameters and the molecular atomic positions. A modified herringbone lattice is obtained in which potassium atoms are intercalated between two paired picene molecules displaying the two possible orientations in the crystal.Along the c-axis, organic molecules alternate with chains formed by three potassium atoms. The electronic structureof the doped material resembles pristine picene, except that now the bottom of the conduction band is occupied by six electrons coming from the ionized K atoms (six per unit cell). Wavefunctions remain based mainly on picene molecular orbitals getting their dispersion from intralayer edge to face CH/pi bonding, while eigenenergies have been modified by the change in the electrostatic potential. The small dispersion along the c-axis is assigned to small H-H overlap. From the calculated electronic density of states we expect metallic behavior for potassium doped picene., Comment: Published version: 8 twocolumn pages, 7 color figures, 2 structural .cif files included

Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to investigate the effect of different ingredients of the theory, e.g. exchange and correlation potentials, basis sets, etc. Hydrogen's electron affinity dominates the energetic balance in the charged systems and the extra electron is predominantly attracted to a region nearby the chemisorbed atom. The main consequences are: (i) the cancellation of the unpaired spin resulting in a singlet ground-state, and (ii) a stronger interaction between hydrogen and the graphene sheet., Comment: 11 pages, 8 figures, to be published in PRB

Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically active and bind to adsorbed species more strongly. Upon stretch, single C bonds are activated in a geometry mixing $120^{o}$ and $90^{o}$; an intermediate state between $sp^{2}$ and $sp^{3}$ bonding. We use ab-initio density functional theory to study the adsorption of hydrogen on large clusters and 2D periodic models for graphene. The influence of the exchange-correlation functional on the adsorption energy is discussed.

Present routes to produce magnetic organic-based materials adopt a common strategy: the use of magnetic species (atoms, polyradicals, etc.) as building blocks. We explore an alternative approach which consists of selective hydrogenation of Polycyclic Aromatic Hydrocarbons. Self-Consistent-Field (SCF) (Hartree-Fock and DFT) and multi-configurational (CISD and MCSCF) calculations on coronene and corannulene, both hexa-hydrogenated, show that the formation of stable high spin species is possible. The spin of the ground states is discussed in terms of the Hund rule and Lieb's theorem for bipartite lattices (alternant hydrocarbons in this case). This proposal opens a new door to magnetism in the organic world., Comment: 6 pages, 4 figures and 2 tables

We show that two graphene layers stacked directly on top of each other (AA stacking) form strong chemical bonds when the distance between planes is 0.156 nm. Simultaneously, C-C in-plane bonds are considerably weakened from partial double-bond (0.141 nm) to single bond (0.154 nm). This polymorphic form of graphene bilayer is meta-stable w.r.t. the one bound by van der Waals forces at a larger separation (0.335 nm) with an activation energy of 0.16 eV/cell. Similarly to the structure found in hexaprismane, C forms four single bonds in a geometry mixing 90^{0} and 120^{0} angles. Intermediate separations between layers can be stabilized under external anisotropic stresses showing a rich electronic structure changing from semimetal at van der Waals distance, to metal when compressed, to wide gap semiconductor at the meta-stable minimum., Comment: tar gzip latex 4 pages 4 figures

We investigate the size scaling of the conductance of surface disordered graphene sheets of width W and length L. Metallic leads are attached to the sample ends across its width. At E ~ 0, the conductance scales with the system size as follows: i) For constant W/L, it remains constant as size is increased, at a value which depends almost lineally on that ratio; this scaling allows the definition of a conductivity value that results similar to the experimental one. ii) For fixed width, the conductance decreases exponentially with length L, both for ordered and disordered samples. Disorder reduces the exponential decay, leading to a higher conductance. iii) For constant length, conductance increases linearly with width W, a result that is exclusively due to the tails of the states of the metallic wide contact. iv) The average conductance does not show an appreciable dependence on magnetic field. Away from E = 0, the conductance shows the behavior expected in two-dimensional systems with surface disorder, i.e., ballistic transport., Comment: 4 pages, 5 figures, RevTex

The eigenfunctions of nested wells with incommensurate boundary geometry, in both hydrodynamic shallow water regime and quantum cases, are systematically and exhaustively studied in this letter. The boundary arrangement of the nested wells consist of polygonal ones, square or hexagonal, with a concentric immersed similar but rotated well or plateau. A rich taxonomy of wave patterns, such as quasicrystalline states, their crystalline rational approximants and some other exotic but well known tilings, is found in these mimicked experiments. To our best knowledge, these hydrodynamic rational approximants are presented here for the first time in a hydrodynamic-quantum framework. The corresponding statistical nature of the energy level spacing distribution reflects this taxonomy by changing the spectral types., Comment: 4 pages, 10 figures

A subtle procedure to confine hydrodynamic modes on the free surface of a fluid is presented here. The experiment consists of a square vessel with an immersed square central well vibrating vertically so that the surface waves generated by the meniscus at the vessel boundary interfere with the bound states of the well. This is a classical analogy of a quantum well where some fundamental phenomena, such as bonding of states and interference between free waves and bound states, can be visualized and controlled. The above mentioned interference leads to a novel hydrodynamic transition from quasiperiodic to periodic patterns. Tight binding numerical calculations are performed here to show that our results could be transferred to design quantum confinements exhibiting electronic quasiperiodic surface states and their rational approximants for the first time., Comment: 4 pages, 5 figures

The single particle spectral-weight function (SWF) of the ionic Hubbard model at half filling is calculated in the cluster perturbation theory approximation. An abrupt change of regime in the low-energy region, near the chemical potential, is found at a critical value, $U_{c}$, of the coupling constant (Hubbard $U$). The SWF at the Fermi points $k_{F}$=$\pm{\pi}/2$ jumps, as $U$ increases, from a two-peak structure, the gap edges, to a four-peak structure accompanied by a (non-vanishing) minimum of the charge-gap. The two inner peaks of this structure show very small dispersion (flat bands) away from the Fermi points, whereas the outer peaks mark the edges of the Hubbard bands. No other signatures of abrupt change are detected in the SWF. The two regimes are physically realized in the angle-resolved photoelectron spectra of $(TaSe_{4})_{2}I$, and the blue-bronze $K_{0.3}MoO_{3}$, respectively., Comment: 13 pages, 7 figures

It is shown that recent experimental data on electronic transport through Pt nanocontacts in the presence of hydrogen admit an explanation in terms of topological and electron-electron correlation grounds. A model Hamiltonian, which incorporates two orbitals on Pt atoms, a single orbital on hydrogens, and the on-site Coulomb repulsion on the H atoms, is solved exactly, and connected to Pt leads described by a Bethe lattice. When two weakly coupled H atoms are placed between the Pt electrodes transversally to the transport direction (as recently suggested) a Kondo effect related to the symmetry of the Pt-H couplings, stabilizes the conductance around one quantum with a single channel contributing to the current, in agreement with the experiments., Comment: 4 pages, 5 figures, submitted to phys. rev. lett

We present a state-of-the-art first-principles analysis of electronic transport in a Pt nanocontact in the presence of H2 which has been recently reported by Smit et al. in Nature 419, 906 (2002). Our results indicate that at the last stages of the breaking of the Pt nanocontact two basic forms of bridge involving H can appear. Our claim is, in contrast to Smit et al.'s, that the main conductance histogram peak at G approx 2e^2/h is not due to molecular H2, but to a complex Pt2H2 where the H2 molecule dissociates. A first-principles vibrational analysis that compares favorably with the experimental one also supports our claim ., Comment: 5 pages, 3 figures

Here we report on several anomalies in quantum transport at the band center of a bipartite lattice with vacancies that are surely due to its chiral symmetry, namely: no weak localization effect shows up, and, when leads have a single channel the transmission is either one or zero. We propose that these are a consequence of both the chiral symmetry and the large number of states at the band center. The probability amplitude associated to the eigenstate that gives unit transmission ressembles a classical trajectory both with or without vacancies. The large number of states allows to build up trajectories that elude the blocking vacancies explaining the absence of weak localization., Comment: 5 pages, 5 figures

Keldysh formalism is used to get the current-voltage characteristic of a small system of interacting electrons described by a Hubbard model coupled to metallic wires. The numerical procedure is checked recovering well-known results for an Anderson impurity. When larger interacting regions are considered quite different results are obtained depending on whether the Hubbard part is half-filled or not. At half-filling the existence of a gap charge manifests itself making current exponentially small as a function both of the number of interacting sites and the value of U. The behavior changes at large voltages above the gap energy when activated charge transport takes place. On the contrary, for filling factors other than half, current goes through the interacting system suffering just a small amount of scattering at both connections. Conductance depends slightly on U and much more on the filling factor but not on the length of the interacting region., Comment: 14 twocolumn pages including 15 figures, RevTex4, amended version

We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present various results on a simple system such as a clean Au nanocontact and the same nanocontact in the presence of hydrogen that illustrate the applicability of this method in the study and interpretation of a large range of experiments in the field of molecular electronics., Comment: Lecture notes of tutorial given at the Summer School Nicolas Cabrera on "Molecular Electronics" held in Miraflores (Spain), September 2002

We discuss the key steps that have to be followed to calculate quantum transport out of equilibrium by means of the {\it ab initio} Gaussian Embedded Cluster Method recently developed by the authors. Our main aim is to emphasize through several examples that, if a sufficiently large portion of the electrodes is included in the {\it ab initio} calculation, which does also incorporate an electrochemical potential difference $\mu_L-\mu_R=eV$, there is no need to impose an electrostatic potential $V$ drop accross the system., Comment: 4 pages, 4 figures, submitted to Physical Review B

We present first-principles calculations of phase coherent electron transport in a carbon nanotube (CNT) with realistic contacts. We focus on the zero-bias response of open metallic CNT's considering two archetypal contact geometries (end and side) and three commonly used metals as electrodes (Al, Au, and Ti). Our ab-initio electrical transport calculations make, for the first time, quantitative predictions on the contact transparency and the transport properties of finite metallic CNT's. Al and Au turn out to make poor contacts while Ti is the best option of the three. Additional information on the CNT band mixing at the contacts is also obtained., Comment: 5 pages (two-column format)

We report on the first principles determination of the conductance properties of Buckminster fullerene adsorbed on a gold surface, comparing them with recent Scanning Tunneling Microscopy/Spectroscopy (STM/S) experiments [J.Chem.Phys.116, 832 (2002)]. Our procedure has the two appealing features of being able to elucidate delicate aspects of STM/S results without resorting to ad hoc fittings or approximations and to provide a complete description of the phenomena involved when the tip approaches the adsorbate., Comment: 24 pages (preprint format), 7 figures

We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of all, it makes use of the versatile Gaussian98 code, which is widely used within the quantum chemistry community. Secondly, it incorporates the semi-infinite electrodes in a very generic and efficient way by means of Bethe lattices. We name this method the Gaussian Embedded Cluster Method (GECM). In order to make contact with other proposed implementations, we illustrate our technique by calculating the conductance in some well-studied systems such as metallic (Al and Au) nanocontacts and C-atom chains connected to metallic (Al and Au) electrodes. In the case of Al nanocontacts the conductance turns out to be quite dependent on the detailed atomic arrangement. On the contrary, the conductance in Au nanocontacts presents quite universal features. In the case of C chains, where the self-consistency guarantees the local charge transfer and the correct alignment of the molecular and electrode levels, we find that the conductance oscillates with the number of atoms in the chain regardless of the type of electrode. However, for short chains and Al electrodes the even-odd periodicity is reversed at equilibrium bond distances., Comment: 14 pages, two-column format, submitted to PRB

We present a single-orbital double-exchange model, coupled with cooperative phonons (the so called breathing-modes of the oxygen octahedra in manganites). The model is studied with Monte Carlo simulations. For a finite range of doping and coupling constants, a first-order Metal-Insulator phase transition is found, that coincides with the Paramagnetic-Ferromagnetic phase transition. The insulating state is due to the self-trapping of every carrier within an oxygen octahedron distortion., Comment: 4 pages, 5 figures, ReVTeX macro, accepted for publication in PRL

Kubo formula is used to get the scaling behavior of the static conductance distribution of wide wires showing pure non-diagonal disorder. Following recent works that point to unusual phenomena in some circumstances, scaling at the band center of wires of odd widths has been numerically investigated. While the conductance mean shows a decrease that is only proportional to the inverse square root of the wire length, the median of the distribution exponentially decreases as a function of the square root of the length. Actually, the whole distribution decays as the inverse square root of the length except close to G=0 where the distribution accumulates the weight lost at larger conductances. It accurately follows the theoretical prediction once the free parameter is correctly fitted. Moreover, when the number of channels equals the wire length but contacts are kept finite, the conductance distribution is still described by the previous model. It is shown that the common origin of this behavior is a simple Gaussian statistics followed by the logarithm of the E=0 wavefunction weight ratio of a system showing chiral symmetry. A finite value of the two-dimensional conductance mean is obtained in the infinite size limit. Both conductance and the wavefunction statistics distributions are given in this limit. This results are consistent with the 'critical' character of the E=0 wavefunction predicted in the literature., Comment: 10 pages, 9 figures, RevTeX macro

Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules connected in various ways to Al electrodes characterized at the atomic level. Central to a correct estimate of the electrical current is a precise knowledge of the local charge transfer between molecule and metal which, in turn, guarantees the correct positioning of the Fermi level with respect to the molecular orbitals. Contrary to our expectations, ballistic transport seems to occur in this system., Comment: 4 pages in two-column format

The internal structure of stripes in the two dimensional Hubbard model is studied by going beyond the Hartree-Fock approximation. Partially filled stripes, consistent with experimental observations, are stabilized by quantum fluctuations, included through the Configuration Interaction method. Hopping of short regions of the stripes in the transverse direction is comparable to the bare hopping element. The integrated value of $n_{\bf \vec{k}}$ compares well with experimental results., Comment: 4 pages

The magnetoconductance G in chaotic quantum dots at medium/high magnetic fluxes Phi is calculated by means of a tight binding Hamiltonian on a square lattice. Chaotic dots are simulated by introducing diagonal disorder on surface sites of L x L clusters. It is shown that when the ratio W/L is sufficiently large, W being the leads width, G increases steadily showing a maximum at a flux Phi_max ~ W. Bulk disordered ballistic cavities (with an amount of impurities proportional to L) does not show this effect. On the other hand, for magnetic fluxes larger than that for which the cyclotron radius is of the order of L/2, the average magnetoconductance inceases almost linearly with the flux with a slope proportional to W^2, shows a maximum and then decreases stepwise. These results closely follow a theory proposed by Beenakker and van Houten to explain the magnetoconductance of two point contacts in series., Comment: RevTeX including six postscript figures

Magnetotransport in chaotic quantum dots at low magnetic fields is investigated by means of a tight binding Hamiltonian on L x L clusters of the square lattice. Chaoticity is induced by introducing L bulk vacancies. The dependence of weak localization on the Fermi energy, dot size and leads width is investigated in detail and the results compared with those of previous analyses, in particular with random matrix theory predictions. Our results indicate that the dependence of the critical flux Phi_c on the square root of the number of open modes, as predicted by random matrix theory, is obscured by the strong energy dependence of the proportionality constant. Instead, the size dependence of the critical flux predicted by Efetov and random matrix theory, namely, Phi_c ~ sqrt{1/L}, is clearly illustrated by the present results. Our numerical results do also show that the weak localization term significantly decreases as the leads width W approaches L. However, calculations for W=L indicate that the weak localization effect does not disappear as L increases., Comment: RevTeX, 8 postscript figures included

Kubo formula is used to get the d.c conductance of a statistical ensemble of two-dimensional clusters of the square lattice in the presence of standard diagonal disorder, a uniform magnetic field and random magnetic fluxes. Working within a one-band tight-binding approach the calculation is quite general. The shape of the cluster is rectangular with ideal leads attached to opposite corners. Both geometrical characteristics and physical parameters can be easily selected. The output is just the conductance of a system of given parameters or a statistical ensemble of conductances measured for different disorder realizations., Comment: 14 pages, one table, no figures, RevTeX style

The dynamics of a single hole (or electron) in the two dimensional Hubbard model is investigated. The antiferromagnetic background is described by a N\`eel state, and the hopping of the carrier is analyzed within a configuration interaction approach. Results are in agreement with other methods and with experimental data when available. All data are compatible with the opening of a mean field gap in a Fermi liquid of spin polarons, the so called Slater type of transition. In particular, this hypothesis explains the unusual dispersion relation of the quasiparticle bands near the transition. Recent photoemission data for Ca$_2$CuO$_2$Cl$_2$ are analyzed within this context., Comment: New results and comparison with recent data added

The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated by systematically improving mean field calculations. The Configuration Interaction basis set is constructed by applying to local Unrestricted Hartree-Fock configurations all lattice translations and rotations. It is shown that this technique reproduces, correctly, the properties of the Heisenberg model, in the limit of large U. Upon doping, dressed spin polarons in neighboring sites have an increased kinetic energy and an enhanced hopping rate. Both effects are of the order of the hopping integral and lead to an effective attraction at intermediate couplings., Comment: 17 pages. Corrected figures

We analyze statistical probability distributions of intensities collected by diffraction techniques like Low-Energy Electron Diffraction. A simple theoretical model based in hard-sphere potentials and LEED formalism is investigated for different values of relevant parameters: energy, angle of incidence, muffin-tin potential radius, maximum spherical component $l_{max}$, number of stacked layers, and full multiple-scattering or kinematic model. Given a complex enough system (e.g., including multiple scattering by at least two Bravais lattices), the computed probability distributions agree rather well with a $\chi^{2}_{2}$ one, characteristic of the Gaussian Unitary Ensemble universality class associated to quantum chaos. A hypothesis on the possible impact of the chaoticity of wavefunctions on correlation factors is tested against the behaviour of the Pendry R-factor and the Root Mean Squared Deviation factor., Comment: LaTex, 8 pages, 13 figures, http://www.icmm.csic.es/Pandres/pedro.htm

We have used the Kubo formula to calculate the temperature dependence of the electrical conductance of the double exchange Hamiltonian. We average the conductance over an statistical ensemble of clusters, which are obtained by performing Monte Carlo simulations on the classical spin orientation of the double exchange Hamiltonian. We find that for electron concentrations bigger than 0.1, the system is metallic at all temperatures. In particular it is not observed any change in the temperature dependence of the resistivity near the magnetical critical temperature. The calculated resistivity near $T_c$ is around ten times smaller than the experimental value. We conclude that the double exchange model is not able to explain the metal to insulator transition which experimentally occurs at temperatures near the magnetic critical temperature., Comment: 6 pages, 5 figures included in the text

The interactions between holes in the Hubbard model, in the low density, intermediate to strong coupling limit, are investigated. Dressed spin polarons in neighboring sites have an increased kinetic energy and an enhanced hopping rate. Both effects are of the order of the hopping integral and lead to an effective attraction at intermediate couplings. Our results are derived by systematically improving mean field calculations. The method can also be used to derive known properties of isolated spin polarons., Comment: 4 pages

Kubo formula is used to get the d.c conductance of a statistical ensemble of two dimensional clusters of the square lattice in the presence of random magnetic fluxes. Fluxes traversing lattice plaquettes are distributed uniformly between minus one half and plus one half of the flux quantum. The localization length is obtained from the exponential decay of the averaged conductance as a function of the cluster side. Standard results are recovered when this numerical approach is applied to Anderson model of diagonal disorder. The localization length of the complex non-diagonal model of disorder remains well below 10 000 (in units of the lattice constant) in the main part of the band in spite of its exponential increase near the band edges., Comment: 12 two-column pages including 10 figures (epsfig), revtex, to appear in PRB

Intensities of LEED and PED are analyzed from a statistical point of view. The probability distribution is compared with a Porter-Thomas law, characteristic of a chaotic quantum system. The agreement obtained is understood in terms of analogies between simple models and Berry's conjecture for a typical wavefunction of a chaotic system. The consequences of this behaviour on surface structural analysis are qualitatively discussed by looking at the behaviour of standard correlation factors., Comment: 5 pages, 4 postscript figures, Latex, APS, http://www.icmm.csic.es/Pandres/pedro.htm

The elastic mean free path of carriers in a recently introduced model of quantum chaotic billiards in two and three dimensions is calculated. The model incorporates surface roughness at a microscopic scale by randomly choosing the atomic levels at the surface sites between -W/2 and W/2. Surface roughness yields a mean free path l that decreases as L/W^2 as W increases, L being the linear size of the system. But this diminution ceases when the surface layer begins to decouple from the bulk for large enough values of W, leaving more or less unperturbed states on the bulk. Consequently, the mean free path shows a minimum of about L/2 for W of the order of the band width. Energy fluctuations reflect the behavior of the mean free path. At small energy scales, strong level correlations manifest themselves by small values of the number of levels variance Sigma^2(E) that are close to Random Matrix Theory (RMT) in all cases. At larger energy scales, fluctuations are below the logarithmic behavior of RMT for l > L, and above RMT value when l < L., Comment: 8 twocolumn pages, seven figures, revtex and epsf macros. To be published in Physical Review B.

Level and wavefunction statistics have been studied for two dimensional clusters of the square lattice in the presence of random magnetic fluxes. Fluxes traversing lattice plaquettes are distributed uniformly between - (1/2) Phi_0 and (1/2) Phi_0 with Phi_0 the flux quantum. All considered statistics start close to the corresponding Wigner-Dyson distribution for small system sizes and monotonically move towards Poisson statistics as the cluster size increases. Scaling is quite rapid for states close to the band edges but really difficult to observe for states well within the band. Localization properties are discussed considering two different scenarios. Experimental measurement of one of the considered statistics --wavefunction statistics seems the most promising one-- could discern between both possibilities. A real version of the previous model, i.e., a system that is invariant under time reversal, has been studied concurrently to get coincidences and differences with the Hermitian model., Comment: 12 twocolumnn pages in revtex style, 17 postscript figures, to be published in PRB, send comments to jav@boston.icmm.csic.es

Quantum chaotic dynamics is obtained for a tight-binding model in which the energies of the atomic levels at the boundary sites are chosen at random. Results for the square lattice indicate that the energy spectrum shows a complex behavior with regions that obey the Wigner-Dyson statistics and localized and quasi-ideal states distributed according to Poisson statistics. Although the averaged spatial extension of the eigenstates in the present model scales with the size of the system as in the Gaussian Orthogonal Ensemble, the fluctuations are much larger., Comment: 4 twocolumnn pages in revtex style, 4 postscript figures, to be published in PRL, send comments to jav@boston.icmm.csic.es

Persistent currents in mesoscopic metallic rings induced by static magnetic fields are investigated by means of a Hamiltonian which incorporates diagonal disorder and the electron-electron interaction through a Hubbard term ($U$). Correlations are included up to second order perturbation theory which is shown to work accurately for $U$ of the order of the hopping integral. If disorder is not very strong, interactions increase the current up to near its value for a clean metal. Averaging over ring lengths eliminates the first Fourier component of the current and reduces its value, which remains low after interactions are included., Comment: uuencoded gzipped tar file containing the manuscript (tex file) and four figures (postscript files). Accepted for publication in Solid State Communications. Send e-mail to: jav@boston.icmm.csic.es

It is shown that the peak structure observed in angle-resolved photoelectron spectra of metallic deposits can only be unambiguously associated to single electronic states if the deposit has a two dimensional character (finite along one spatial direction). In one and zero dimensions the density of states shows peaks related to bunches of single electron states (the finer structure associated to the latter may not always be experimentally resolved). The characteristics of the peak structure strongly depend on the band dispersion in the energy region where they appear. Results for the density of states and photoemission yield for Ag crystallites on GaAs(110) are presented and compared with experimental photoelectron spectra., Comment: Uuencoded gz-compressed postcript file including text and three figures; Send comments to jav@boston.icmm.csic.es

The low energy spin and charge excitations in the 2D Hubbard model near half filling are analyzed. The RPA spectra derived from inhomoheneous mean field textures are analyzed. Spin excitations show a commensurate peak at half filling, incommensurate peaks near half filling, and a broad background typical of a dilute Fermi liquid away from half filling. Charge excitations, near half filling, are localized near (0,0), and they occupy a small portion of the Brillouin Zone, in a way consistent with the existence of a small density of carriers, and a small Fermi surface. At higher hole densities, they fill the entire BZ, and can be understood in terms of a conventional Fermi liquid picture. The results are consistent with the observed features of the high-T$_c$ superconductors., Comment: Latex manuscript (4 pages) + 4 postscript figures (upon request)

The wavefunction renormalization in the Hubbard model is studied, by using well tested mean field tecniques. The 'orthogonality catastrophe' is shown to exist, even in 2D, for doping levels sufficiently close to half filling. The results are extended beyond mean field, by constructing delocalized wavefunctions, with the correct symmetries of the exact solutions. The physics are still well described by the assumption of the existence of the orthogonality catastrophe., Comment: 8 pages

The applicability of the Hartree-Fock and random phase approximations to models of strongly correlated electrons is discussed. The 2D Hubbard model is analyzed. An antiferromagnetic phase (at half filling) and Fermi liquid behavior (at low electron densities) are found. In addition, the system shows an unconventional regime near half filling. It is characterized by the formation of spin and charge textures. Local magnetic moments and spin waves are also present, and the quasiparticle pole at the Fermi energy vanishes. The charge excitation spectrum is gapless. The overall features resemble those of the 1D Luttinger liquid., Comment: 8 pages. Latex