arXiv subjects

J. Ferrer

Publications and source records attributed to J. Ferrer.

At least 19 recordsLinked to original sources

arXiv2026

Low-energy model for doped graphene nanoribbons

We analyse in this article the many-body behavior of free-standing doped graphene nanoribbons where the chemical potential lies inside the bulk single-particle bands. We perform an exact mapping from both an extended and an on-site Hubbard model of the ribbons to a Kanamori model, which includes ferromagnetic exchange and pair-hopping interactions. We determine the resulting Coulomb matrix elements analytically, and identify their scaling behavior as a function of ribbon width and length. We propose a low-energy version of the Kanamori Hamiltonian to address the response of the ribbons to external fields, with a view to their use as transport channels in nanoelectronics. We find that the model and the proposed ribbon parameters can produce open-shell, high-spin many-body states that can lead to shell- and spin-blockade responses.

cond-mat.mes-hall↗

arXiv2023

Full analytical solution of finite-length armchair/zigzag nanoribbons

Finite-length armchair graphene nanoribbons can behave as one dimensional topological materials, that may show edge states in their zigzag-terminated edges, depending on their width and termination. We show here a full solution of Tight-Binding graphene rectangles of any length and width that can be seen as either finite-length armchair or zigzag ribbons. We find exact analytical expressions for both bulk and edge eigen-states and eigen-energies. We write down exact expressions for the Coulomb interactions among edge states and introduce a Hubbard-dimer model to analyse the emergence and features of different magnetic states at the edges, whose existence depends on the ribbon length. We find ample room for experimental testing of our predictions in N = 5 armchair ribbons. We compare the analytical results with ab initio simulations to benchmark the quality of the dimer model and to set its parameters. A further detailed analysis of the ab initio Hamiltonian allows us to identify those variations of the Tight-Binding parameters that affect the topological properties of the ribbons.

cond-mat.mes-hall↗

arXiv2018

Spin signatures in the electrical response of graphene nanogaps

We analyse the electrical response of narrow graphene nanogaps in search for transport signatures stemming from spin-polarized edge states. We find that the electrical transport across graphene nanogaps having perfectly defined zigzag edges does not carry any spin-related signature. We also analyse the magnetic and electrical properties of nanogaps whose electrodes have wedges that possibly occur in the currently fabricated nanogaps. These wedges can host spin polarized wedge low-energy states due to the bipartite nature of the graphene lattice. We find that these spin-polarized low-energy modes give rise to low-voltage signatures in the differential conductance and to distinctive features in the stability diagrams. These are caused by fully spin-polarized currents.

cond-mat.mes-hall↗

arXiv2018

Linear response time-dependent density functional theory of the Hubbard dimer

The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency-dependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequency-dependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the ground-state exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. Many exact results, limits, and expansions about those limits are given in the appendices.

cond-mat.str-el↗

arXiv2015

GOLLUM: a next-generation simulation tool for electron, thermal and spin transport

We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges and functionalities that have emerged in nanoscale-scale transport over the past few years. To illustrate the flexibility and functionality of GOLLUM, we present a range of demonstrator calculations encompassing charge, spin and thermal transport, corrections to density functional theory such as LDA+U and spectral adjustments, transport in the presence of non-collinear magnetism, the quantum-Hall effect, Kondo and Coulomb blockade effects, finite-voltage transport, multi-terminal transport, quantum pumps, superconducting nanostructures, environmental effects and pulling curves and conductance histograms for mechanically-controlled-break-junction experiments.

cond-mat.mes-hall↗

arXiv2013

Impact of Fano and Breit-Wigner resonances in the thermoelectric properties of nanoscale junctions

We show that the thermoelectric properties of nanoscale junctions featuring states near the Fermi level strongly depend on the type of resonance generated by such states, which can be either Fano or Breit-Wigner-like. We give general expressions for the thermoelectric coefficients generated by the two types of resonances and calculate the thermoelectric properties of these systems, which encompass most nanoelectronics junctions. We include simulations of real junctions where metalloporphyrin molecules bridge gold electrodes and prove that for some metallic elements the thermoelectric properties show a large variability. We find that the thermopower and figure of merit are largely enhanced when the resonance gets close to the Fermi level and reach values much higher than typical values found in other nanoscale junctions. The specific value and temperature dependence are determined by a series of factors such as the strength of the coupling between the state and other molecular states, the symmetry of the state, the strength of the coupling between the molecule and the leads and the spin filtering behavior of the junction.

cond-mat.mes-hall↗

arXiv2013

Universality in the transport response of molecular wires physisorbed onto graphene electrodes

We analyze the low-voltage transport response of large molecular wires bridging graphene electrodes, where the molecules are physisorbed onto the graphene sheets by planar anchor groups. In our study, the sheets are pulled away to vary the gap length and the relative atomic positions. The molecular wires are also translated in directions parallel and perpendicular to the sheets. We show that the energy position of the Breit-Wigner molecular resonances is universal for a given molecule, in the sense that it is independent of the details of the graphene edges, gaps lengths or of the molecule positions. We discuss the need to converge carefully the k-sampling to provide reasonable values of the conductance.

cond-mat.mes-hall↗

arXiv2012

Non-equilibrium transport response from equilibrium transport theory

We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction molecular orbitals with the shifted Fermi levels of the electrodes, simplifies drastically the calculation of current-voltage characteristics compared to typical non-equilibrium algorithms. We probe that the scheme captures a number of non-trivial transport phenomena such as the negative differential resistance and rectification effects. It applies to those atomic-scale junctions whose relevant states for transport are spatially placed on the contact atoms or near the electrodes.

cond-mat.mes-hall↗

arXiv2012

Impact of edge shape on the functionalities of graphene-based single-molecule electronics devices

We present an ab-initio analysis of the impact of edge shape and graphene-molecule anchor coupling on the electronic and transport functionalities of graphene-based molecular electronics devices. We analyze how Fano-like resonances, spin filtering and negative differential resistance effects may or may not arise by modifying suitably the edge shapes and the terminating groups of simple organic molecules. We show that the spin filtering effect is a consequence of the magnetic behavior of zigzag-terminated edges, which is enhanced by furnishing these with a wedge shape. The negative differential resistance effect is originated by the presence of two degenerate electronic states localized at each of the atoms coupling the molecule to graphene which are strongly affected by a bias voltage. The effect could thus be tailored by a suitable choice of the molecule and contact atoms if edge shape could be controlled with atomic precision.

cond-mat.mes-hall↗

arXiv2012

Exact Kohn-Sham eigenstates versus quasiparticles in simple models of strongly correlated electrons

We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the single- and double-site versions of the Anderson, Hubbard and spinless fermion models. The exact exchange and correlation potentials are fully non-local. The analytic expressions allow to compare the Kohn-Sham eigenstates of exact density functional theory with the many-body quasi-particle states of these correlated-electron systems. The exact Kohn-Sham spectrum describes correctly many of the non-trivial features of the many-body quasi-particle spectrum, as for example the precursors of the Kondo peak. However, we find that some pieces of the quasi-particle spectrum are missing because the many-body phase-space for electron and hole excitations is richer.

cond-mat.str-el↗

arXiv2011

Nuclear transparency and effective kaon-nucleon cross section from the A(e, e'K+) reaction

We have determined the transparency of the nuclear medium to kaons from $A(e,e^{'} K^{+})$ measurements on $^{12}$C, $^{63}$Cu, and $^{197}$Au targets. The measurements were performed at the Jefferson Laboratory and span a range in four-momentum-transfer squared Q$^2$=1.1 -- 3.0 GeV$^2$. The nuclear transparency was defined as the ratio of measured kaon electroproduction cross sections with respect to deuterium, ($σ^{A}/σ^{D}$). We further extracted the atomic number ($A$) dependence of the transparency as parametrized by $T= (A/2)^{α-1}$ and, within a simple model assumption, the in-medium effective kaon-nucleon cross sections. The effective cross sections extracted from the electroproduction data are found to be smaller than the free cross sections determined from kaon-nucleon scattering experiments, and the parameter $α$ was found to be significantly larger than those obtained from kaon-nucleus scattering. We have included similar comparisons between pion- and proton-nucleon effective cross sections as determined from electron scattering experiments, and pion-nucleus and proton-nucleus scattering data.

nucl-ex↗

arXiv2011

Structure and electronic properties of molybdenum monoatomic wires encapsulated in carbon nanotubes

Monoatomic chains of molybdenum encapsulated in single walled carbon nanotubes of different chiralities are investigated using density functional theory. We determine the optimal size of the carbon nanotube for encapsulating a single atomic wire, as well as the most stable atomic arrangement adopted by the wire. We also study the transport properties in the ballistic regime by computing the transmission coefficients and tracing them back to electronic conduction channels of the wire and the host. We predict that carbon nanotubes of appropriate radii encapsulating a Mo wire have metallic behavior, even if both the nanotube and the wire are insulators. Therefore, encapsulating Mo wires in CNT is a way to create conductive quasi one-dimensional hybrid nanostructures.

cond-mat.mes-hall↗

arXiv2010

Impact of dimerization and stretching on the transport properties of molybdenum atomic wires

We study the electrical and transport properties of monoatomic Mo wires with different structural characteristics. We consider first periodic wires with inter-atomic distances ranging between the dimerized wire to that formed by equidistant atoms. We find that the dimerized case has a gap in the electronic structure which makes it insulating, as opposed to the equidistant or near-equidistant cases which are metallic. We also simulate two conducting one-dimensional Mo electrodes separated by a scattering region which contains a number of dimers between 1 and 6. The $I-V$ characteristics strongly depend on the number of dimers and vary from ohmic to tunneling, with the presence of different gaps. We also find that stretched chains are ferromagnetic.

cond-mat.mes-hall↗

arXiv2008

Tuning the conductance of molecular junctions: transparent versus tunneling regimes

We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the order of the conductance quantum unit $G_0$, spelling out that they belong to the transparent regime. We further find that the transmission coefficients show wide plateaus as a function of the energy, instead of the usual sharp resonances that signal the molecular levels in the tunneling regime. We use Caroli's model to show that this is a rather generic property of the transparent regime of a junction, which is driven by a strong effective coupling between the delocalized molecular levels and the conduction channels at the electrodes. We analyse the transmission coefficients and chemical bonding of gold/Benzene and gold/Benzene-dithiolate (BDT) junctions to understand why the later show large resistances, while the former are highly conductive.

cond-mat.mes-hall↗

arXiv2008

Huge anisotropic magneto-resistance in iridium atomic chains

We analyze in this article the magneto-resistance ratio of finite and infinite iridium and platinum chains. Our calculations, that are based on a combination of non equilibrium Green function techniques and density functional theory, include a fully self-consistent treatment of non-collinear magnetism and of the spin-orbit interaction. They indicate that, in addition to having an extremely large magnetic anisotropy that may overcome the super-paramagnetic limit, infinite and also realistic finite-length iridium chains show sizeable anisotropic magnetoresistance ratios. We therefore propose iridium nanostructures as promising candidates for nanospintronics logic devices.

cond-mat.mes-hall↗

arXiv2008

Spin polarized current and Andreev transmission in planar superconducting/ferromagnetic Nb/Ni junctions

We have measured the tunnelling current in Nb/Nb$_x$O$_y$/Ni planar tunnel junctions at different temperatures. The junctions are in the intermediate transparency regime. We have extracted the current polarization of the metal/ferromagnet junction without applying a magnetic field. We have used a simple theoretical model, that provides consistent fitting parameters for the whole range of temperatures analyzed. We have also been able to gain insight into the microscopic structure of the oxide barriers of our junctions.%

cond-mat.supr-con↗

arXiv2007

Collinear versus non-collinear magnetic order in Pd atomic clusters: ab-initio calculations

We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear configurations of different sorts exist and compete for the first excited isomers. We also show that the ground state is insensitive to the choice of atomic configuration for the pseudopotential used and to the approximation taken for the exchange and correlation potential. Moreover, the existence and relative stability of the different excited configurations also depends weakly on the approximations employed. These results provide strong evidence on the transferability of pseudopotential and exchange and correlation functionals for palladium clusters as opposed to the situation found for the bulk phases of palladium.

cond-mat.mtrl-sci↗

arXiv2006

Strongly correlated electron physics in nanotube-encapsulated metallocene chains

The structural, electronic and transport properties of metallocene molecules (MCp$_2$) and isolated or nanotube-encapsulated chains are studied by using a combination of density functional theory and non-equilibrium Green's functions. The analysis first discusses the whole series of isolated MCp$_2$ molecules, where M = V, Cr, Mn, Fe, Co, Ni, Ru, and Os. The series presents a rich range of electronic and magnetic behaviors due to the interplay between the crystal field interaction and Hund's rules, as the occupation of the $d$ shell increases. The article then shows how many of these interesting properties can also be seen when MCp$_2$ molecules are linked together to form periodic chains. It is argued that encapsulation of the chains inside carbon nanotubes, that is exothermic for radii larger than 4.5 \AA, provides the missing mechanical stability and electrical isolation. The structural stability, charge transfer, magnetic and electronic behavior of the ensuing chains, as well as the modification of the electrostatic potential in the nanotube wall produced by the metallocenes as thoroughly discussed. We argue that the full devices can be characterized by two doped, strongly correlated Hubbard models whose mutual hybridization is almost negligible. The charge transferred from the chains produces a strong modification of the electrostatic potential in the nanotube walls, which is amplified in case of semiconducting and endothermic nanotubes. The transport properties of isolated metallocenes between semi-infinite nanotubes are also analyzed and shown to lead to important changes in the transmission coefficients of clean nanotubes for high energies.

cond-mat.mtrl-sci↗