arXiv subjects

E. Louis

Publications and source records attributed to E. Louis.

At least 37 records · Page 2Linked to original sources

arXiv2003

Molecular electronics and first-principles methods

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.

cond-mat.mtrl-sci↗

arXiv2002

Implementing the Keldysh formalism into the ab initio Gaussian Embedded Cluster Method for the calculation of quantum transport

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 $μ_L-μ_R=eV$, there is no need to impose an electrostatic potential $V$ drop accross the system.

cond-mat↗

arXiv2002

Analysis of Scanning Tunneling Spectroscopy Experiments from First Principles: the Test Case of C60 Adsorbed on Au(111)

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.

cond-mat.mtrl-sci↗

arXiv2002

First-principles phase-coherent transport in metallic nanotubes with realistic contacts

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.

cond-mat.mtrl-sci↗

arXiv2002

A first-principles approach to electrical transport in atomic-scale nanostructures

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.

cond-mat.mtrl-sci↗

arXiv2001

Energy radiation of moving cracks

The energy radiated by moving cracks in a discrete background is analyzed. The energy flow through a given surface is expressed in terms of a generalized Poynting vector. The velocity of the crack is determined by the radiation by the crack tip. The radiation becomes more isotropic as the crack velocity approaches the instability threshold.

cond-mat.mtrl-sci↗

arXiv2001

Fullerene-based molecular nanobridges: A first-principles study

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.

cond-mat.mes-hall↗

arXiv2000

Partially filled stripes in the two dimensional Hubbard model: statics and dynamics

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.

cond-mat.str-el↗

arXiv2000

Medium/high field magnetoconductance in chaotic quantum dots

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.

cond-mat.mes-hall↗

arXiv2000

Effects of Fermi energy, dot size and leads width on weak localization in chaotic quantum dots

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.

cond-mat.mes-hall↗

arXiv1999

Dynamics of Holes and Universality Class of the Antiferromagnetic Transition in the Two Dimensional Hubbard Model

The dynamics of a single hole (or electron) in the two dimensional Hubbard model is investigated. The antiferromagnetic background is described by a Nèel 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.

cond-mat.str-el↗

arXiv1998

Straight cracks in dynamic brittle fracture

We study the dynamics of cracks in brittle materials when the velocity of the crack is comparable to the sound velocity by means of lattice simulations. Inertial and damped dynamics are analyzed. It is shown that dissipation strongly influences the shape of the crack. While inertial cracks are highly unstable, dissipation can stabilize straight cracks. Our results can help to explain recent experiments on PMMA.

cond-mat.mtrl-sci↗

arXiv1998

A Configuration Interaction approach to hole pairing in the Two-Dimensional Hubbard Model

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.

cond-mat.str-el↗

arXiv1998

Hole Pairs in the Two-Dimensional Hubbard Model

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.

cond-mat.str-el↗

arXiv1997

Mean Free Path and Energy Fluctuations in Quantum Chaotic Billiards

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.

cond-mat.mes-hall↗

arXiv1996

Linear stability analysis of the Hele-Shaw cell with lifting plates

The first stages of finger formation in a Hele-Shaw cell with lifting plates are investigated by means of linear stability analysis. The equation of motion for the pressure field (growth law) results to be that of the directional solidification problem in some unsteady state. At the beginning of lifting the square of the wavenumber of the dominant mode results to be proportional to the lifting rate (in qualitative agreement with the experimental data), to the square of the length of the cell occupied by the more viscous fluid, and inversely proportional to the cube of the cell gap. This dependence on the cell parameters is significantly different of that found in the standard cell.

cond-mat.stat-mech↗

arXiv1996

A new model of quantum chaotic billiards: Spectral Statistics and Wavefunctions in 2D

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.

chao-dyn↗

arXiv1996

Recovery of the persistent current induced by the electron-electron interaction in mesoscopic metallic rings

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.

cond-mat↗