260 research outputs found
Density-functional calculation of ionization energies of current-carrying atomic states
Current-density-functional theory is used to calculate ionization energies of
current-carrying atomic states. A perturbative approximation to full
current-density-functional theory is implemented for the first time, and found
to be numerically feasible. Different parametrizations for the
current-dependence of the density functional are critically compared. Orbital
currents in open-shell atoms turn out to produce a small shift in the
ionization energies. We find that modern density functionals have reached an
accuracy at which small current-related terms appearing in open-shell
configurations are not negligible anymore compared to the remaining difference
to experiment.Comment: 7 pages, 2 tables, accepted by Phys. Rev.
Andreev reflection and Klein tunneling in graphene
This is a colloquium-style introduction to two electronic processes in a
carbon monolayer (graphene), each having an analogue in relativistic quantum
mechanics. Both processes couple electron-like and hole-like states, through
the action of either a superconducting pair potential or an electrostatic
potential. The first process, Andreev reflection, is the electron-to-hole
conversion at the interface with a superconductor. The second process, Klein
tunneling, is the tunneling through a p-n junction. Existing and proposed
experiments on Josephson junctions and bipolar junctions in graphene are
discussed from a unified perspective.
CONTENTS:
I. INTRODUCTION
II. BASIC PHYSICS OF GRAPHENE (Dirac equation; Time reversal symmetry;
Boundary conditions; Pseudo-diffusive dynamics)
III. ANDREEV REFLECTION (Electron-hole conversion; Retro-reflection vs.
specular reflection; Dirac-Bogoliubov-de Gennes equation; Josephson junctions;
Further reading)
IV. KLEIN TUNNELING (Absence of backscattering; Bipolar junctions; Magnetic
field effects; Further reading)
V. ANALOGIES (Mapping between NS and p-n junction; Retro-reflection vs.
negative refraction; Valley-isospin dependent quantum Hall effect;
Pseudo-superconductivity)Comment: 20 pages, 28 figures; "Colloquium" for Reviews of Modern Physic
Simple implementation of complex functionals: scaled selfconsistency
We explore and compare three approximate schemes allowing simple
implementation of complex density functionals by making use of selfconsistent
implementation of simpler functionals: (i) post-LDA evaluation of complex
functionals at the LDA densities (or those of other simple functionals); (ii)
application of a global scaling factor to the potential of the simple
functional; and (iii) application of a local scaling factor to that potential.
Option (i) is a common choice in density-functional calculations. Option (ii)
was recently proposed by Cafiero and Gonzalez. We here put their proposal on a
more rigorous basis, by deriving it, and explaining why it works, directly from
the theorems of density-functional theory. Option (iii) is proposed here for
the first time. We provide detailed comparisons of the three approaches among
each other and with fully selfconsistent implementations for Hartree,
local-density, generalized-gradient, self-interaction corrected, and
meta-generalized-gradient approximations, for atoms, ions, quantum wells and
model Hamiltonians. Scaled approaches turn out to be, on average, better than
post-approaches, and unlike these also provide corrections to eigenvalues and
orbitals. Scaled selfconsistency thus opens the possibility of efficient and
reliable implementation of density functionals of hitherto unprecedented
complexity.Comment: 12 pages, 1 figur
Exchange-correlation vector potentials and vorticity-dependent exchange-correlation energy densities in two-dimensional systems
We present a new approach how to calculate the scalar exchange-correlation
potentials and the vector exchange-correlation potentials from current-carrying
ground states of two-dimensional quantum dots. From these exchange-correlation
potentials we derive exchange-correlation energy densities and examine their
vorticity (or current) dependence. Compared with parameterizations of
current-induced effects in literature we find an increased significance of
corrections due to paramagnetic current densities.Comment: 5 figures, submitted to PR
Interaction Between Superconducting and Ferromagnetic Order Parameters in Graphite-Sulfur Composites
The superconductivity of graphite-sulfur composites is highly anisotropic and
associated with the graphite planes. The superconducting state coexists with
the ferromagnetism of pure graphite, and a continuous crossover from
superconducting to ferromagnetic-like behavior could be achieved by increasing
the magnetic field or the temperature. The angular dependence of the magnetic
moment m(alpha) provides evidence for an interaction between the ferromagnetic
and the superconducting order parameters.Comment: 11 pages, 4 figures, to be published in Phys. Rev.
The spin angular gradient approximation in the density functional theory
A spin angular gradient approximation for the exchange correlation magnetic
field in the density functional formalism is proposed. The usage of such
corrections leads to a consistent spin dynamical approach beyond the local
approximation. The proposed technique does not contain any approximations for
the form of potential and can be used in modern full potential band structure
methods. The obtained results indicate that the direct 'potential' exchange in
3d magnets is rather small compared to the indirect 'kinetic' exchange, thus
justifies the dynamical aspect of the local density approximation in 3d metals
Tau Neutrinos in the Auger Observatory : A New Window to UHECR Sources
The cosmic ray spectrum has been shown to extend well beyond 10^{20}eV. With
nearly 20 events observed in the last 40 years, it is now established that
particles are accelerated or produced in the universe with energies near
10^{21}eV. In all production models neutrinos and photons are part of the
cosmic ray flux. In acceleration models (bottom-up models), they are produced
as secondaries of the possible interactions of the accelerated charged
particle; in direct production models (top-down models) they are a dominant
fraction of the decay chain. In addition, hadrons above the GZK threshold
energy will also produce, along their path in the Universe, neutrinos and
photons as secondaries of the pion photo-production processes. Therefore,
photons and neutrinos are very distinctive signatures of the nature and
distribution of the potential sources of ultra high energy cosmic rays. In the
following we describe the tau neutrino detection and identification
capabilities of the Auger observatory. We show that in the range
3x10^{17}-3x10^{20}eV the Auger effective apperture reaches a few tenths of
km^2.sr, making the observatory sensitive to fluxes as low as a few tau
neutrinos per km^2.sr.year. In the hypothesis of nu_mu nu_tau oscillations
with full mixing, this sensitivity allows to probe the GZK cutoff as well as to
provide model independent constraints on the mechanisms of production of ultra
high energy cosmic rays.Comment: 10 pages, 11 figures, accepted by Astroparticle physic
Exchange-correlation energy densities for two-dimensional systems from quantum dot ground-states
In this paper we present a new approach how to extract polarization-dependent
exchange-correlation energy densities for two-dimensional systems from
reference densities and energies of quantum dots provided by exact
diagonalization. Compared with results from literature we find systematic
corrections for all polarizations in the regime of high densities.Comment: 7 figures. submitted to Phys. Rev.
Exact exchange-correlation potential of a ionic Hubbard model with a free surface
We use Lanczos exact diagonalization to compute the exact
exchange-correlation (xc) potential of a Hubbard chain with large binding
energy ("the bulk") followed by a chain with zero binding energy ("the
vacuum"). Several results of density functional theory in the continuum
(sometimes controversial) are verified in the lattice. In particular we show
explicitly that the fundamental gap is given by the gap in the Kohn-Sham
spectrum plus a contribution due to the jump of the xc-potential when a
particle is added. The presence of a staggered potential and a nearest-neighbor
interaction V allows to simulate a ionic solid. We show that in the ionic
regime in the small hopping amplitude limit the xc-contribution to the gap
equals V, while in the Mott regime it is determined by the Hubbard U
interaction. In addition we show that correlations generates a new potential
barrier at the surface
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