arXiv subjects

G. Chiappe

Publications and source records attributed to G. Chiappe.

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↗

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

Transport Regimes in a Double Quantum Dot Device

We analyze the transport properties of a double quantum dot device with both dots coupled to perfect conducting leads and to a finite chain of N non-interacting sites connecting both of them. The inter-dot chain strongly influences the transport across the system and the Local Density of States of the dots. We study the case of small number of sites, so that Kondo box effects are present, varying the coupling between the dots and the chain. For odd N and small coupling between the inter-dot chain and the dots, a state with two coexisting Kondo regimes develops: the bulk Kondo due to the quantum dots connected to leads and the one produced by the screening of the quantum dots spins by the spin in the finite chain at the Fermi level. As the coupling to the inter-dot chain increases, there is a crossover to a molecular Kondo effect, due to the screening of the molecule (formed by the finite chain and the quantum dots) spin by the leads. For even N the two-Kondo temperatures regime does not develop and the physics is dominated by the usual competition between Kondo and antiferromagnetism between the quantum dots. We finally study how the transport properties are affected as N is increased. For the study we used exact multi-configurational Lanczos calculations and finite U slave-boson mean-field theory at T = 0. The results obtained with both methods describe qualitatively and also quantitatively the same physics.

cond-mat.mes-hall↗

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 through quantum dots: A combined DMRG and cluster-embedding study

The numerical analysis of strongly interacting nanostructures requires powerful techniques. Recently developed methods, such as the time-dependent density matrix renormalization group (tDMRG) approach or the embedded-cluster approximation (ECA), rely on the numerical solution of clusters of finite size. For the interpretation of numerical results, it is therefore crucial to understand finite-size effects in detail. In this work, we present a careful finite-size analysis for the examples of one quantum dot, as well as three serially connected quantum dots. Depending on odd-even effects, physically quite different results may emerge from clusters that do not differ much in their size. We provide a solution to a recent controversy over results obtained with ECA for three quantum dots. In particular, using the optimum clusters discussed in this paper, the parameter range in which ECA can reliably be applied is increased, as we show for the case of three quantum dots. As a practical procedure, we propose that a comparison of results for static quantities against those of quasi-exact methods, such as the ground-state density matrix renormalization group (DMRG) method or exact diagonalization, serves to identify the optimum cluster type. In the examples studied here, we find that to observe signatures of the Kondo effect in finite systems, the best clusters involving dots and leads must have a total z-component of the spin equal to zero.

cond-mat.str-el↗

arXiv2008

A Novel Approach to Study Highly Correlated Nanostructures: The Logarithmic Discretization Embedded Cluster Approximation

This work proposes a new approach to study transport properties of highly correlated local structures. The method, dubbed the Logarithmic Discretization Embedded Cluster Approximation (LDECA), consists of diagonalizing a finite cluster containing the many-body terms of the Hamiltonian and embedding it into the rest of the system, combined with Wilson's idea of a logarithmic discretization of the representation of the Hamiltonian. The physics associated with both one embedded dot and a double-dot side-coupled to leads is discussed in detail. In the former case, the results perfectly agree with Bethe ansatz data, while in the latter, the physics obtained is framed in the conceptual background of a two-stage Kondo problem. A many-body formalism provides a solid theoretical foundation to the method. We argue that LDECA is well suited to study complicated problems such as transport through molecules or quantum dot structures with complex ground states.

cond-mat.str-el↗

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↗

arXiv2006

Switching the sign of photon induced exchange interactions in semiconductor microcavities with finite quality factors

We investigate coupling of localized spins in a semiconductor quantum dot embedded in a microcavity with a finite quality factor. The lowest cavity mode and the quantum dot exciton are coupled forming a polariton, whereas excitons interact with localized spins via exchange. The finite quality of the cavity Q is incorporated in the model Hamiltonian by adding an imaginary part to the photon frequency. The Hamiltonian, which treats photons, spins and excitons quantum mechanically, is solved exactly. Results for a single polariton clearly demonstrate the existence of a resonance, sharper as the temperature decreases, that shows up as an abrupt change between ferromagnetic and antiferromagnetic indirect anisotropic exchange interaction between localized spins. The origin of this spin-switching finite-quality-factor effect is discussed in detail remarking on its dependence on model parameters, i.e., light-matter coupling, exchange interaction between impurities, detuning and quality factor. For parameters corresponding to the case of a (Cd,Mn)Te quantum dot, the resonance shows up for Q around 70 and detuning around 10 meV. In addition, we show that, for such a quantum dot, and the best cavities actually available (quality factors better than 200) the exchange interaction is scarcely affected.

cond-mat.mes-hall↗

arXiv2006

Anomalous Kondo Spin Splitting in Quantum Dots

The Zeeman splitting of localized electrons in a quantum dot in the Kondo regime is studied using a new slave-boson formulation. Our results show that the Kondo peak splitting depends on the gate potential applied to the quantum dot and on the topology of the system. A common fact of any geometry is that the differential susceptibility shows a strong non linear behavior. It was shown that there exist a critical field above which the Kondo resonance is splitted out. This critical field rapidly diminishes when the gate potential is lowered, as a consequence of the reduction of the Kondo temperature and a subsequent strong enhancement in the differential susceptibility occurring at low fields. The critical field is also strong depedent on the topology of the circuit. Above this critical field the Zeeman splitting depends linearly upon the magnetic field and does not extrapolate to zero at zero field. The magnitude of the Y-intercept coordinate depends on the gate potential but the slope of this function is not renormalized being independent of the value of the gate potential. Our results are in agreement with very recent experiments.

cond-mat.str-el↗

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

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↗

arXiv2004

Phase Effects on the Conductance Through Parallel Double Dots

Phase effects on the conductance of a double-dot system in a ring structure threaded by a magnetic flux are studied. The Aharonov-Bohm effect combined with the dot many-body charging effects determine the phases of the currents going through each arm of the ring. The cases for zero magnetic flux or half a quantum of flux are discussed in detail. It is shown that, depending upon the magnetic flux and the state of charge of the dots, controlled by gate potentials, the dephasing of the upper and lower arm current gives rise to a $S=1/2$ or S=1 Kondo regime. We also show that even in the absence of a magnetic flux there can be a circulating current in the ring, depending on the system parameters.

cond-mat.mes-hall↗