First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields

We present a perturbative treatment of the response properties of insulating crystals under a dc bias field, and use this to study the effects of such bias fields on the Born effective charge tensor and dielectric tensor of insulators. We start out by expanding a variational field-dependent total-energy functional with respect to the electric field within the framework of density-functional perturbation theory. The second-order term in the expansion of the total energy is then minimized with respect to the first-order wave functions, from which the Born effective charge tensor and dielectric tensor are easily computed. We demonstrate an implementation of the method and perform illustrative calculations for the III-V semiconductors AlAs and GaAs under finite bias field

Image-charge induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculations

Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semi-empirical model describing a $\pi$-conjugated molecular wire in contact with a metal surface. We find that image charge effects pull the frontier molecular orbitals toward the metal surface while orbitals with higher or lower energy are pushed away. This affects both the size of the energetic image charge shifts and the coupling of the individual orbitals to the metal substrate. Full diagonalization of the QP equation and, to some extent, self-consistency in the GW self-energy, is important to describe the effect which is not captured by standard density functional theory or Hartree-Fock. These results should be important for the understanding and theoretical modeling of electron transport across metal-molecule interfaces.Comment: 7 pages, 6 figure

Sodium: a charge-transfer insulator at high pressures

By means of first-principles methods we analyze the optical response of transparent dense sodium as a function of applied pressure. We discover an unusual kind of charge-transfer exciton that proceeds from the interstitial distribution of valence electrons repelled away from the ionic cores by the Coulomb interaction and the Pauli repulsion. The predicted absorption spectrum shows a strong anisotropy with light polarization that just at pressures above the metal-insulator transition manifests as sodium being optically transparent in one direction but reflective in the other. This result provides a key information about the crystal structure of transparent sodium, a new unconventional inorganic electride.Comment: revtex4, 5+8 page

Local Density of States and Angle-Resolved Photoemission Spectral Function of an Inhomogeneous D-wave Superconductor

Nanoscale inhomogeneity seems to be a central feature of the d-wave superconductivity in the cuprates. Such a feature can strongly affect the local density of states (LDOS) and the spectral weight functions. Within the Bogoliubov-de Gennes formalism we examine various inhomogeneous configurations of the superconducting order parameter to see which ones better agree with the experimental data. Nanoscale large amplitude oscillations in the order parameter seem to fit the LDOS data for the underdoped cuprates. The one-particle spectral function for a general inhomogeneous configuration exhibits a coherent peak in the nodal direction. In contrast, the spectral function in the antinodal region is easily rendered incoherent by the inhomogeneity. This throws new light on the dichotomy between the nodal and antinodal quasiparticles in the underdoped cuprates.Comment: 5 pages, 9 pictures. Phys. Rev. B (in press

Friedel sum rule for an interacting multiorbital quantum dot

A generalized Friedel sum rule is derived for a quantum dot with internal orbital and spin degrees of freedom. The result is valid when all many-body correlations are taken into account and it links the phase shift of the scattered electron to the displacement of its SPECTRAL density into the dot.Comment: RevTeX 4.0, 5 page

Efficient quantum transport simulation for bulk graphene heterojunctions

The quantum transport formalism based on tight-binding models is known to be powerful in dealing with a wide range of open physical systems subject to external driving forces but is, at the same time, limited by the memory requirement's increasing with the number of atomic sites in the scattering region. Here we demonstrate how to achieve an accurate simulation of quantum transport feasible for experimentally sized bulk graphene heterojunctions at a strongly reduced computational cost. Without free tuning parameters, we show excellent agreement with a recent experiment on Klein backscattering [A. F. Young and P. Kim, Nature Phys. 5, 222 (2009)].Comment: 5 pages, 3 figure

Exotic and native earthworms in various land use systems of Central, southern and Eastern Uruaguay.

From 1995 to 2001 we conducted several surveys of earthworm populations in 7 land use systems, of varying intensity of disturbance, in Central, Southern and Eastern Uruguay. We evaluated the presence and density of various earthworm genera and species in selected land use systems. Most species found were exotic, belonging to the Lumbricidae (6 species) and Megascolecidae (1 species) families. We found only two native species, one ocnerodrilid and one acanthodrilid. Lumbricids were generally in disturbed agroecosystems, although native species were also found in some disturbed sites. Eukerria sp. had a mean density of 196 ind./m2 in a rice field. The apple orchard, Eucalyptus sp. plantation and natural prairie showed maximum mean densities of 102 ind./m2, 733 ind./m2 and 317 ind./m2, respectively. Our results show the great adaptability of lumbricids to various levels of disturbance and suggest the possibility of a large incidence of exotic worm species in Uruguayan soils