arXiv subjects

E. Louis

Publications and source records attributed to E. Louis.

At least 19 recordsLinked to original sources

arXiv2019

Electron enrichment of zigzag edges of armchair-oriented graphene nano-ribbons increases their stability and induces pinning of Fermi level

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.

cond-mat.mes-hall↗

arXiv2016

Graphene Nano-Ribbons: Major differences in the fundamental gap as its length is increased either in the zig-zag or the armchair directions

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.

cond-mat.mes-hall↗

arXiv2016

Reactive infiltration: identifying the role of chemical reactions, capillarity, viscosity and gravity

A wealth of experimental data indicate that while capillarity controlled infiltration gives an infiltration length that varies with the square root of time, reactive infiltration is characterised by a linear relationship between the two magnitudes. In addition the infiltration rate in the latter is at least two orders of magnitude greater than in the former. This work is addressed to investigate imbibition of a non-wetting, albeit reactive, liquid into a capillary, within the framework of a simple model that includes capillarity effects, viscosity and gravity. The capillary radius is allowed to vary, due to reaction, with both position and time, according to either an interface or a diffusion law. The model allows for capillary closure when reaction kinetics dominates imbibition. At short times, and depending on whether infiltration is capillarity or gravity controlled, the infiltrated length varies either as the square root or linearly with time. This suggest the following track for reactive infiltration: i) In most cases, the contact angle is initially larger than $90^\circ$, ii) after some time, reaction gradually replaces the interface liquid/preform by the liquid/reaction product interface and, concomitantly, the contact angle gets closer to $90^\circ$, iii) beyond that time, gravity triggers infiltration (actually the contact angle does not need to be smaller than $90^\circ$ for the initiation of infiltration due to the metallostatic pressure exerted by the liquid metal on top of the porous preform), iv) thereafter infiltration is controlled by viscosity and gravity, provided that, due to reaction, the contact angle remains close to that at which infiltration was initiated.

cond-mat.soft↗

arXiv2014

The role of potassium orbitals in the metallic behavior of K3picene

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.

cond-mat.str-el↗

arXiv2013

Model independent X-ray standing wave analysis of periodic multilayer structures

We present a model independent approach for the reconstruction of the atomic concentration profile in a nanoscale layered structure, as measured using the X-ray fluorescence yield modulated by an X-ray standing wave (XSW). The approach is based on the direct regularized solution of the system of linear equations that characterizes the fluorescence yield. The suggested technique was optimized for, but not limited to, the analysis of periodic layered structures where the XSW is formed under Bragg conditions. The developed approach was applied to the reconstruction of the atomic concentration profiles for LaN/BN multilayers with 50 periods of 35 A thick layers. The object is especially difficult to analyse with traditional methods, as the estimated thickness of the interface region between the constituent materials is comparable to the individual layer thicknesses. However, using the suggested technique it was possible to reconstruct the La atomic profile, showing that the La atoms stay localized within the LaN layers and interfaces and do not diffuse into the BN layer. The atomic distributions were found with an accuracy of 1 A. The analysis of the Kr fluorescence yield showed that Kr atoms originating from the sputter gas are trapped in both the LaN-on-BN and the BN-on-LaN interfaces.

physics.optics↗

arXiv2013

Coulomb interaction and charge neutrality: Pariser, Parr and Pople Hamiltonian versus the Extended Hubbard Hamiltonian

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 π-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.

cond-mat.mtrl-sci↗

arXiv2009

Magnetic molecules created by hydrogenation of Polycyclic Aromatic Hydrocarbons

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.

physics.atm-clus↗

arXiv2008

Transport regimes in surface disordered graphene sheets

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.

cond-mat.mes-hall↗

arXiv2007

Kondo effect in transport through molecules adsorbed on metal surfaces: from Fano dips to Kondo peaks

The Kondo effect observed in recent STM experiments on transport through CoPc and TBrPP-Co molecules adsorbed on Au(111) and Cu(111) surfaces, respectively, is discussed within the framework of a simple model (Phys. Rev. Lett. {\bf 97}, 076806 (2006)). It is shown that, in the Kondo regime and by varying the adequate model parameters, it is possible to produce a crossover from a conductance Kondo peak (CoPc) to a conductance Fano dip (TBrPP-Co). In the case of TBrPP-Co/Cu(111) we show that the model reproduces the changes in the shape of the Fano dip, the raising of the Kondo temperature and shifting to higher energies of the dip minimum when the number of nearest neighbors molecules is lowered. These features are in line with experimental observations indicating that our simple model contains the essential physics underlying the transport properties of such complex molecules.

cond-mat.str-el↗

arXiv2006

Quasicrystalline and rational approximant wave patterns in hydrodynamic and quantum nested wells

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.

physics.flu-dyn↗

arXiv2006

Kondo effect of an adsorbed cobalt phthalocyanine (CoPc) molecule: the role of quantum interference

A recent experimental study showed that, distorting a CoPc molecule adsorbed on a Au(111) surface, a Kondo effect is induced with a temperature higher than 200 K. We examine a model in which an atom with strong Coulomb repulsion (Co) is surrounded by four atoms on a square (molecule lobes), and two atoms above and below it representing the apex of the STM tip and an atom on the gold surface (all with a single, half-filled, atomic orbital). The Hamiltonian is solved exactly for the isolated cluster, and, after connecting the leads (STM tip and gold), the conductance is calculated by standard techniques. Quantum interference prevents the existence of the Kondo effect when the orbitals on the square do not interact (undistorted molecule); the Kondo resonance shows up after switching on that interaction. The weight of the Kondo resonance is controlled by the interplay of couplings to the STM tip and the gold surface, and between the molecule lobes.

cond-mat.str-el↗

arXiv2005

Diversity-induced synchronized oscillations in close-to-threshold excitable elements arranged on regular networks: effects of network topology

The question of how network topology influences emergent synchronized oscillations in excitable media is addressed. Coupled van der Pol-FitzHugh-Nagumo elements arranged either on regular rings or on clusters of the square lattice are investigated. Clustered and declustered rings are constructed to have the same number of next-nearest-neighbors (four) and a number of links twice that of nodes. The systems are chosen to be close-to-threshold, allowing global oscillations to be triggered by a weak diversity among the constituents that, by themselves, would be non-oscillating. The results clearly illustrate the crucial role played by network topology. In particular we found that network performance (oscillatory behavior and synchronization) is mainly determined by the network average path length and by the standard deviation of path lengths. The shorter the average path length and the smaller the standard deviation, the better the network performance. Local properties, as characterized by the clustering coefficient, are less important. In addition we comment on the mechanisms that sustain synchronized oscillations and on the transient times needed to reach these stationary regimes.

cond-mat.dis-nn↗

arXiv2005

Confinement of hydrodynamic modes on a free surface and their quantum analogs

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.

physics.flu-dyn↗

arXiv2004

Efficiency of informational transfer in regular and complex networks

We analyze the process of informational exchange through complex networks by measuring network efficiencies. Aiming to study non-clustered systems, we propose a modification of this measure on the local level. We apply this method to an extension of the class of small-worlds that includes {\it declustered} networks, and show that they are locally quite efficient, although their clustering coefficient is practically zero. Unweighted systems with small-world and scale-free topologies are shown to be both globally and locally efficient. Our method is also applied to characterize weighted networks. In particular we examine the properties of underground transportation systems of Madrid and Barcelona and reinterpret the results obtained for the Boston subway network.

cond-mat.dis-nn↗

arXiv2004

Single-photon exchange interaction in a semiconductor microcavity

We consider the effective coupling of localized spins in a semiconductor quantum dot embedded in a microcavity. The lowest cavity mode and the quantum dot exciton are coupled and close in energy, forming a polariton. The fermions forming the exciton interact with localized spins via exchange. Exact diagonalization of a Hamiltonian in which photons, spins and excitons are treated quantum mechanically shows that {\it a single polariton} induces a sizable indirect exchange interaction between otherwise independent spins. The origin, symmetry properties and the intensity of that interaction depend both on the dot-cavity coupling and detuning. In the case of a (Cd,Mn)Te quantum dot, Mn-Mn ferromagnetic coupling mediated by a single photon survives above 1 K whereas the exciton mediated coupling survives at 15 K.

cond-mat.mes-hall↗

arXiv2004

Topology induced Kondo effect in hydrogenated Pt nanocontacts

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.

cond-mat.str-el↗

arXiv2003

Electronic transport and vibrational modes in the smallest molecular bridge: H2 in Pt nanocontacts

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 .

cond-mat.mtrl-sci↗

arXiv2003

Classical trajectories in quantum transport at the band center of bipartite lattices with or without vacancies

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.

cond-mat.mes-hall↗