27,339 research outputs found
Quantum transport through single and multilayer icosahedral fullerenes
We use a tight-binding Hamiltonian and Green functions methods to calculate
the quantum transmission through single-wall fullerenes and bilayered and
trilayered onions of icosahedral symmetry attached to metallic leads. The
electronic structure of the onion-like fullerenes takes into account the
curvature and finite size of the fullerenes layers as well as the strength of
the intershell interactions depending on to the number of interacting atom
pairs belonging to adjacent shells. Misalignment of the symmetry axes of the
concentric icosahedral shells produces breaking of the level degeneracies of
the individual shells, giving rise some narrow quasi-continuum bands instead of
the localized discrete peaks of the individual fullerenes. As a result, the
transmission function for non symmetrical onions are rapidly varying functions
of the Fermi energy. Furthermore, we found that most of the features of the
transmission through the onions are due to the electronic structure of the
outer shell with additional Fano-like antiresonances arising from coupling with
or between the inner shells.Comment: 16 pages, 5 figur
On the limits of Brans-Dicke spacetimes: a coordinate-free approach
We investigate the limit of Brans-Dicke spacetimes as the scalar field
coupling constant omega tends to infinity applying a coordinate-free technique.
We obtain the limits of some known exact solutions. It is shown that these
limits may not correspond to similar solutions in the general relativity
theory.Comment: LaTeX, 16 pp, report DF/UFPB/02-9
A useful form of the recurrence relation between relativistic atomic matrix elements of radial powers
Recently obtained recurrence formulae for relativistic hydrogenic radial
matrix elements are cast in a simpler and perhaps more useful form. This is
achieved with the help of a new relation between the and the
terms ( is a Dirac matrix and are constants) in the
atomic matrix elements.Comment: 7 pages, no figure
Effect of the spin-orbit interaction on the thermodynamic properties of crystals: The specific heat of bismuth
In recent years, there has been increasing interest in the specific heat
of insulators and semiconductors because of the availability of samples with
different isotopic masses and the possibility of performing \textit{ab initio}
calculations of its temperature dependence using as a starting point the
electronic band structure. Most of the crystals investigated are elemental
(e.g., germanium) or binary (e.g., gallium nitride) semiconductors. The initial
electronic calculations were performed in the local density approximation and
did not include spin-orbit interaction. Agreement between experimental and
calculated results was usually found to be good, except for crystals containing
heavy atoms (e.g., PbS) for which discrepancies of the order of 20% existed at
the low temperature maximum found for . It has been conjectured that
this discrepancies result from the neglect of spin-orbit interaction which is
large for heavy atoms (1.3eV for the valence electrons of
atomic lead). Here we discuss measurements and \textit{ab initio} calculations
of for crystalline bismuth (1.7 eV), strictly speaking a
semimetal but in the temperature region accessible to us ( 2K) acting as a
semiconductor. We extend experimental data available in the literature and
notice that the \textit{ab initio} calculations without spin-orbit interaction
exhibit a maximum at 8K, about 20% lower than the measured one. Inclusion
of spin-orbit interaction decreases the discrepancy markedly: The maximum of
is now only 7% larger than the measured one. Exact agreement is obtained
if the spin-orbit hamiltonian is reduced by a factor of 0.8.Comment: 4 pages, 3 figure
Modeling of gas adsorption on graphene nanoribbons
We present a theory to study gas molecules adsorption on armchair graphene
nanoribbons (AGNRs) by applying the results of \emph{ab} \emph{initio}
calculations to the single-band tight-binding approximation. In addition, the
effect of edge states on the electronic properties of AGNR is included in the
calculations. Under the assumption that the gas molecules adsorb on the ribbon
sites with uniform probability distribution, the applicability of the method is
examined for finite concentrations of adsorption of several simple gas
molecules (CO, NO, CO, NH) on 10-AGNR. We show that the states
contributed by the adsorbed CO and NO molecules are quite localized near the
center of original band gap and suggest that the charge transport in such
systems cannot be enhanced considerably, while CO and NH molecules
adsorption acts as acceptor and donor, respectively. The results of this theory
at low gas concentration are in good agreement with those obtained by
density-functional theory calculations.Comment: 7 pages, 6 figure
Recurrence relation for relativistic atomic matrix elements
Recurrence formulae for arbitrary hydrogenic radial matrix elements are
obtained in the Dirac form of relativistic quantum mechanics. Our approach is
inspired on the relativistic extension of the second hypervirial method that
has been succesfully employed to deduce an analogous relationship in non
relativistic quantum mechanics. We obtain first the relativistic extension of
the second hypervirial and then the relativistic recurrence relation.
Furthermore, we use such relation to deduce relativistic versions of the
Pasternack-Sternheimer rule and of the virial theorem.Comment: 10 pages, no figure
Lattice Properties of PbX (X = S, Se, Te): Experimental Studies and ab initio Calculations Including Spin-Orbit Effects
During the past five years the low temperature heat capacity of simple
semiconductors and insulators has received renewed attention. Of particular
interest has been its dependence on isotopic masses and the effect of spin-
orbit coupling in ab initio calculations. Here we concentrate on the lead
chalcogenides PbS, PbSe and PbTe. These materials, with rock salt structure,
have different natural isotopes for both cations and anions, a fact that allows
a systematic experimental and theoretical study of isotopic effects e.g. on the
specific heat. Also, the large spin-orbit splitting of the 6p electrons of Pb
and the 5p of Te allows, using a computer code which includes spin-orbit
interaction, an investigation of the effect of this interaction on the phonon
dispersion relations and the temperature dependence of the specific heat and on
the lattice parameter. It is shown that agreement between measurements and
calculations significantly improves when spin-orbit interaction is included.Comment: 25 pages, 12 Figures, 1 table, submitted to PR
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