10,754 research outputs found
Resistivity and optical conductivity of cuprates within the t-J model
The optical conductivity and the d.c. resistivity
within the extended t-J model on a square lattice, as relevant to high-
cuprates, are reinvestigated using the exact-diagonalization method for small
systems, improved by performing a twisted boundary condition averaging. The
influence of the next-nearest-neighbor hopping is also considered. The
behaviour of results at intermediate doping is consistent with a
marginal-Fermi-liquid scenario and in the case of for follows
the power law with consistent
with experiments. At low doping for develops a
shoulder at , consistent with the observed mid-infrared
peak in experiments, accompanied by a shallow dip for . This
region is characterized by the resistivity saturation, whereas a more coherent
transport appears at producing a more pronounced decrease in
. The behavior of the normalized resistivity is within a
factor of 2 quantitatively consistent with experiments in cuprates.Comment: 8 pages, 10 figure
Edge Electron Gas
The uniform electron gas, the traditional starting point for density-based
many-body theories of inhomogeneous systems, is inappropriate near electronic
edges. In its place we put forward the appropriate concept of the edge electron
gas.Comment: 4 pages RevTex with 7 ps-figures included. Minor changes in
title,text and figure
Lattice deformations at martensite-martensite interfaces in Ni-Al
The atomic configurations at macrotwin interfaces between microtwinned martensite plates in material are investigated using high resolution transmission electron microscopy (HRTEM). The observed structures are interpreted in view of possible formation mechanisms of these interfaces. A distinction is made between cases in which the microtwins, originating from mutually perpendicular \{110\} austenite planes, enclose a final angle larger or smaller than , measured over the boundary. Two different configurations, one with crossing microtwins and the other with ending microtwins producing a step configuration are described. The latter is related with the existence of microtwin sequences with changing variant widths. Although both features appear irrespective of the material’s preparation technique, rapid solidification seems to prefer the step configuration. Depending on the actual case, tapering, bending and tip splitting of the small microtwin variants is observed. Sever lattice deformations and reorientations occur in a region of 5 – 10 nm around the interface while sequences of single plane ledges gradually bending the microtwins are found up to 50 nm away form the interface. These structures and deformations are interpreted in view of the need to accommodate any remaining stresses
The Decay Properties of the Finite Temperature Density Matrix in Metals
Using ordinary Fourier analysis, the asymptotic decay behavior of the density
matrix F(r,r') is derived for the case of a metal at a finite electronic
temperature. An oscillatory behavior which is damped exponentially with
increasing distance between r and r' is found. The decay rate is not only
determined by the electronic temperature, but also by the Fermi energy. The
theoretical predictions are confirmed by numerical simulations
Generalization of the density-matrix method to a non-orthogonal basis
We present a generalization of the Li, Nunes and Vanderbilt density-matrix
method to the case of a non-orthogonal set of basis functions. A representation
of the real-space density matrix is chosen in such a way that only the overlap
matrix, and not its inverse, appears in the energy functional. The generalized
energy functional is shown to be variational with respect to the elements of
the density matrix, which typically remains well localized.Comment: 11 pages + 2 postcript figures at the end (search for -cut here
Total energy global optimizations using non orthogonal localized orbitals
An energy functional for orbital based calculations is proposed, which
depends on a number of non orthogonal, localized orbitals larger than the
number of occupied states in the system, and on a parameter, the electronic
chemical potential, determining the number of electrons. We show that the
minimization of the functional with respect to overlapping localized orbitals
can be performed so as to attain directly the ground state energy, without
being trapped at local minima. The present approach overcomes the multiple
minima problem present within the original formulation of orbital based
methods; it therefore makes it possible to perform calculations for an
arbitrary system, without including any information about the system bonding
properties in the construction of the input wavefunctions. Furthermore, while
retaining the same computational cost as the original approach, our formulation
allows one to improve the variational estimate of the ground state energy, and
the energy conservation during a molecular dynamics run. Several numerical
examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques
Molecular effects in the ionization of N, O and F by intense laser fields
In this paper we study the response in time of N, O and F to
laser pulses having a wavelength of 390nm. We find single ionization
suppression in O and its absence in F, in accordance with experimental
results at nm. Within our framework of time-dependent density
functional theory we are able to explain deviations from the predictions of
Intense-Field Many-Body -Matrix Theory (IMST). We confirm the connection of
ionization suppression with destructive interference of outgoing electron waves
from the ionized electron orbital. However, the prediction of ionization
suppression, justified within the IMST approach through the symmetry of the
highest occupied molecular orbital (HOMO), is not reliable since it turns out
that, e.g. in the case of F, the electronic response to the laser pulse is
rather complicated and does not lead to dominant depletion of the HOMO.
Therefore, the symmetry of the HOMO is not sufficient to predict ionization
suppression. However, at least for F, the symmetry of the dominantly
ionized orbital is consistent with the non-suppression of ionization.Comment: 19 pages, 5 figure
Probing the band structure of quadri-layer graphene with magneto-phonon resonance
We show how the magneto-phonon resonance, particularly pronounced in sp2
carbon allotropes, can be used as a tool to probe the band structure of
multilayer graphene specimens. Even when electronic excitations cannot be
directly observed, their coupling to the E2g phonon leads to pronounced
oscillations of the phonon feature observed through Raman scattering
experiments with multiple periods and amplitudes detemined by the electronic
excitation spectrum. Such experiment and analysis have been performed up to 28T
on an exfoliated 4-layer graphene specimen deposited on SiO2, and the observed
oscillations correspond to the specific AB stacked 4-layer graphene electronic
excitation spectrum.Comment: 11 pages, 5 Fi
Exchange and correlation as a functional of the local density of states
A functional is presented, in which the exchange
and correlation energy of an electron gas depends on the local density of
occupied states. A simple local parametrization scheme is proposed, entirely
from first principles, based on the decomposition of the exchange-correlation
hole in scattering states of different relative energies. In its practical
Kohn-Sham-like form, the single-electron orbitals become the independent
variables, and an explicit formula for the functional derivative is obtained.Comment: 5 pages. Expanded version. Will appear in Phys. Rev.
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