Resistivity and optical conductivity of cuprates within the t-J model

The optical conductivity $\sigma(\omega)$ and the d.c. resistivity $\rho(T)$ within the extended t-J model on a square lattice, as relevant to high-$T_c$ 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 $t'$ is also considered. The behaviour of results at intermediate doping is consistent with a marginal-Fermi-liquid scenario and in the case of $t'=0$ for $\omega>T$ follows the power law $\sigma \propto \omega^{-\nu}$ with $\nu \sim 0.65$ consistent with experiments. At low doping $c_h<0.1$ for $T<J$ $\sigma(\omega)$ develops a shoulder at $\omega\sim \omega^*$, consistent with the observed mid-infrared peak in experiments, accompanied by a shallow dip for $\omega < \omega^*$. This region is characterized by the resistivity saturation, whereas a more coherent transport appears at $T < T^*$ producing a more pronounced decrease in $\rho(T)$. The behavior of the normalized resistivity $c_h \rho(T)$ 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 $Ni_{65}Al_{35}$ 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 $90^{\circ}$, 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 $O(N)$ 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 $O(N)$ methods; it therefore makes it possible to perform $O(N)$ 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 N2_2, O2_2 and F2_2 by intense laser fields

In this paper we study the response in time of N$_2$, O$_2$ and F$_2$ to laser pulses having a wavelength of 390nm. We find single ionization suppression in O$_2$ and its absence in F$_2$, in accordance with experimental results at $\lambda = 800$nm. Within our framework of time-dependent density functional theory we are able to explain deviations from the predictions of Intense-Field Many-Body $S$-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$_2$, 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$_2$, 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 $E_{xc}[\rho(\r,\epsilon)]$ 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.