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J. Ferrer

Publications and source records attributed to J. Ferrer.

35 records · Page 2Linked to original sources
arXiv2006

Collinear versus non-collinear magnetic order in Pd atomic clusters

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 relative stability of all these states is rather insensitive to the choice of atomic configuration for the pseudopotential used and to the approximation taken for the exchange and correlation potential. This result stands in stark contrast with the situation found for the bulk phases of palladium.

cond-mat.mtrl-sci↗
arXiv2006

Tuning the electrical conductivity of nanotube-encapsulated metallocene wires

We analyze a new family of carbon nanotube-based molecular wires, formed by encapsulating metallocene molecules inside the nanotubes. Our simulations, that are based on a combination of non-equilibrium Green function techniques and density functional theory, indicate that these wires can be engineered to exhibit desirable magnetotransport effects for use in spintronics devices. The proposed structures should also be resilient to room-temperature fluctuations, and are expected to have a high yield.

cond-mat.mtrl-sci↗
arXiv2006

Conductance oscillations in zigzag platinum chains

Using first principles simulations we perform a detailed study of the structural, electronic and transport properties of monoatomic platinum chains, sandwiched between platinum electrodes. First we demonstrate that the most stable atomic configuration corresponds to a zigzag arrangement that gradually straightens as the chains are stretched. Secondly, we find that the conductance at equilibrium atomic spacing does not oscillate with the number of atoms $n$ in the chain, but instead decreases almost monotonically with $n$. In contrast, the conductances of chains of fixed $n$ oscillate as the end atoms are pulled apart, due to the gradual closing and opening of conductance channels as the chain straightens.

cond-mat.mtrl-sci↗
arXiv2005

The Smeagol method for spin- and molecular-electronics

{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of atomic junctions, which integrates the non-equilibrium Green's function method with density functional theory. This is currently implemented in the package {\it Smeagol}. The heart of {\it Smeagol} is our novel scheme for constructing the surface Green's functions describing the current/voltage probes. It consists of a direct summation of both open and closed scattering channels together with a regularization procedure of the Hamiltonian, and provides great improvements over standard recursive methods. In particular it allows us to tackle material systems with complicated electronic structures, such as magnetic transition metals. Here we present a detailed description of {\it Smeagol} together with an extensive range of applications relevant for the two burgeoning fields of spin and molecular-electronics.

cond-mat.mes-hall↗
arXiv2005

Non-universal behavior of the parity effect in monovalent atomic wires

We propose a mixed analytical-ab-initio method for the accurate calculation of the conductance in monovalent atomic wires. The method relies on the most general formula for ballistic transport through a monovalent wire, whose parameters can be determined from first-principles calculations. Our central result is the demonstration of the highly non-universal behavior of the conductance, which depends on the fine details of the contacts to the leads. We are therefore able to reconcile a large number of the apparently contradictory results that have recently appeared in the literature.

cond-mat.mes-hall↗
arXiv2005

On the exposure to mobile phone radiation in trains

This report presents theoretical estimates of the Power Density levels which may be reached inside trains. Two possible sources of high levels of radiation are discussed. The first one arises since the walls of the wagons are metallic and therefore bounce back almost all radiation impinging on them. The second is due to the simultaneous emission of a seemingly large number of nearby telephones. The theoretical study presented here shows that Power Densities stay at values below reference levels always.

physics.soc-ph↗
arXiv2005

Single channel conductance of H$_2$ molecules attached to platinum or palladium electrodes

We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the electrodes is unstable for all distances between electrodes. In contrast, the configuration where the molecule bridges the electrodes is stable in a wide range of distances. In this last case the bonding state of the molecule does not hybridize with the leads and remains localized within the junction. As a result, this state does not transmit charge so that electronic transport is carried only through the anti-bonding state. This fact leads to conductances of 1 $G_0$ at most, where $G_0=2e^2/h$. We indeed find that G is equal to 0.9 and 0.6 $G_0$ for Pt and Pd contacts respectively.

cond-mat.mtrl-sci↗
arXiv2004

First principles simulations of the magnetic and structural properties of Iron

We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 A.

cond-mat.mtrl-sci↗
arXiv2001

ab inito local vibrational modes of light impurities in silicon

We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic) dynamical matrix is extracted directly from the first order change in the density matrix with respect to infinitesimal atomic displacements from the equilibrium configuration. We have applied this method to study the vibrational properties of a number of hydrogen-related complexes and light impurities in silicon. The diagonalization of the dynamical matrix provides the vibrational modes and frequencies, including the local vibrational modes (LVMs) associated with the defects. In addition to tests on simple molecules, results for interstitial hydrogen, hydrogen dimers, vacancy-hydrogen and self-interstitial-hydrogen complexes, the boron-hydrogen pair, substitutional C, and several O-related defects in c-Si are presented. The average error relative to experiment for the aprox.60 predicted LVMs is about 2% with most highly harmonic modes being extremely close and the more anharmonic ones within 5-6% of the measured values.

cond-mat.mtrl-sci↗
arXiv2001

Antiferromagnetic interlayer coupling in Fe/c-SiFe/Fe sandwiches and multilayers

We report the first ab-initio study of the interlayer exchange coupling in Fe/c-FeSi/Fe sandwiches and Fe/c-FeSi multilayers. We perform several structural studies, which show the stability of the CsCl arrangement seen experimentally for the spacer. We find antiferromagnetic coupling between the Fe slabs for spacer thicknesses smaller than about 15 $Å$, for both sandwiches and multilayers structures. We also study the effect of pinholes, interface roughness or structural misconfigurations of the spacer on the sign and magnitude of the exchange constant J. We finally show that the asymptotic behavior of J is determined by a flat band of the c-FeSi spacer, located at the M point in the Brillouin zone.

cond-mat.mtrl-sci↗
arXiv2001

Mixed-Parity Superconductivity in Sr2RuO4

We show that in Sr2RuO4 the Fermi surface geometry as inferred from angle resolved photoemission experiments has important implications for a pairing interaction dominated by incommensurate, strongly anisotropic, spin fluctuations. For a spin fluctuation spectrum consistent with inelastic neutron scattering experiments the system is close to an accidental degeneracy between even parity spin singlet and odd parity spin triplet channels. This opens the possibility of a mixed parity order parameter state in Sr2RuO4. We determine the stable and metastable order parameter phases at low temperatures and discuss especially phases with order parameter nodes.

cond-mat.supr-con↗
arXiv2000

Non-Linear and Non-Local Meissner Effect in Superconducting Wires

The structure of the Meissner effect in a current-carrying cylindrical wire with arbitrary disorder is studied using a numerical procedure that is exact within the semiclassical approximation. A distribution of currents is found that is non-monotonous as a function of the radial coordinate. For high currents, a robust gapless superconducting state develops at the surface of both clean and dirty leads. Our calculation provides a quantitative theory of the critical current in realistic wires.

cond-mat.supr-con↗
arXiv1998

Superflow in d-wave superconductors

Superflow in a phenomenological tight-binding model for the superconducting state of some High-temperature superconductors is discussed thoroughly. The formalism used is explicitly gauge-invariant and currents are computed exactly within BCS theory, going therefore beyond linear response theory. The dependence of gap functions, current density, critical currents, and free energy as a function of superfluid velocity for different angles and doping concentrations is investigated. Different sources of anisotropy, like the dispersion relation of the model, the internal symmetry of the order parameter, and orthorhombic distortions of the lattice are also studied.

cond-mat.supr-con↗
arXiv1998

s-s*-d-wave superconductor on a square lattice and its BCs phase diagram

We study an extended Hubbard model with on-site repulsion and nearest neighbors attraction which tries to mimic some of the experimental features of doped cuprates in the superconducting state. We draw and discuss the phase diagram as a function of the effective interactions among electrons for a wide range of doping concentrations. We locate the region which is relevant for the cuprates setting some constraints on the parameters which may be used in this kind of effective models. We also study the effects of temperature and orthorrombicity on the symmetry and magnitude of the gap function, and map the model onto a simpler linearized hamiltonian, which produces similar phase diagrams.

cond-mat.supr-con↗
arXiv1994

Random Frustration in two-dimensional spin-1/2 Heisenberg antiferromagnet

The square lattice spin-1/2 antiferromagnet containing a dilute concentration, $δ$, of randomly placed ferromagnetic nearest-neighbor bonds is studied at low-temperature via non-linear $σ$-model techniques and by exact diagonalization. We generally find that long-range N\' eel order is destroyed above a critical strength in the defective ferromagnetic exchange coupling-constant given by $|K_c|/J\sim δ^{-1/2}$. We also observe large statistical fluctuations both in the spin-stiffness and in the antiferromagnetic structure-factor near this critical point, suggesting the onset of a spin-glass phase.

cond-mat↗
arXiv1994

Direct Calculation of Spin-Stiffness for Spin-1/2 Heisenberg Models

The spin-stiffness of frustrated spin-1/2 Heisenberg models in one and two dimensions is computed for the first time by exact diagonalizations on small clusters that implement spin-dependent twisted boundary conditions. Finite-size extrapolation to the thermodynamic limit yields a value of $0.14\pm 0.01$ for the spin-stiffness of the unfrustrated planar antiferromagnet. We also present a general discussion of the linear-response theory for spin-twists, which ultimately leads to the moment sum-rule.

cond-mat↗