35 research outputs found
Correlation effects and the high-frequency spin susceptibility of an electron liquid: Exact limits
Spin correlations in an interacting electron liquid are studied in the
high-frequency limit and in both two and three dimensions. The third-moment sum
rule is evaluated and used to derive exact limiting forms (at both long- and
short-wavelengths) for the spin-antisymmetric local-field factor, . In two dimensions is found to diverge as at long wavelengths,
and the spin-antisymmetric exchange-correlation kernel of time-dependent spin
density functional theory diverges as in both two and three dimensions.
These signal a failure of the local-density approximation, one that can be
redressed by alternative approaches.Comment: 5 page
Singular Structure and Enhanced Friedel Oscillations in the Two-Dimensional Electron Gas
We calculate the leading order corrections (in ) to the static
polarization , with dynamically screened interactions, for the
two-dimensional electron gas. The corresponding diagrams all exhibit singular
logarithmic behavior in their derivatives at and provide significant
enhancement to the proper polarization particularly at low densities. At a
density of , the contribution from the leading order {\em fluctuational}
diagrams exceeds both the zeroth order (Lindhard) response and the self-energy
and exchange contributions. We comment on the importance of these diagrams in
two-dimensions and make comparisons to an equivalent three-dimensional electron
gas; we also consider the impact these finding have on computed
to all orders in perturbation theory
Valence band photoemission from the GaN(0001) surface
A detailed investigation by one-step photoemission calculations of the
GaN(0001)-(1x1) surface in comparison with recent experiments is presented in
order to clarify its structural properties and electronic structure. The
discussion of normal and off-normal spectra reveals through the identified
surface states clear fingerprints for the applicability of a surface model
proposed by Smith et al. Especially the predicted metallic bonds are confirmed.
In the context of direct transitions the calculated spectra allow to determine
the valence band width and to argue in favor of one of two theoretical bulk
band structures. Furthermore a commonly used experimental method to fix the
valence band maximum is critically tested.Comment: 8 pages, 11 eps files, submitted to PR
Two-Stage Rotational Disordering of a Molecular Crystal Surface: C60
We propose a two-stage mechanism for the rotational surface disordering phase
transition of a molecular crystal, as realized in C fullerite. Our
study, based on Monte Carlo simulations, uncovers the existence of a new
intermediate regime, between a low temperature ordered state,
and a high temperature disordered phase. In the intermediate
regime there is partial disorder, strongest for a subset of particularly
frustrated surface molecules. These concepts and calculations provide a
coherent understanding of experimental observations, with possible extension to
other molecular crystal surfaces.Comment: 4 pages, 2 figure
Unified Treatment of Asymptotic van der Waals Forces
In a framework for long-range density-functional theory we present a unified
full-field treatment of the asymptotic van der Waals interaction for atoms,
molecules, surfaces, and other objects. The only input needed consists of the
electron densities of the interacting fragments and the static polarizability
or the static image plane, which can be easily evaluated in a ground-state
density-functional calculation for each fragment. Results for separated atoms,
molecules, and for atoms/molecules outside surfaces are in agreement with those
of other, more elaborate, calculations.Comment: 6 pages, 5 figure
Three-dimensional random Voronoi tessellations: From cubic crystal lattices to Poisson point processes
We perturb the SC, BCC, and FCC crystal structures with a spatial Gaussian noise whose adimensional strength is controlled by the parameter a, and analyze the topological and metrical properties of the resulting Voronoi Tessellations (VT). The topological properties of the VT of the SC and FCC crystals are unstable with respect to the introduction of noise, because the corresponding polyhedra are geometrically degenerate, whereas the tessellation of the BCC crystal is topologically stable even against noise of small but finite intensity. For weak noise, the mean area of the perturbed BCC and FCC crystals VT increases quadratically with a. In the case of perturbed SCC crystals, there is an optimal amount of noise that minimizes the mean area of the cells. Already for a moderate noise (a>0.5), the properties of the three perturbed VT are indistinguishable, and for intense noise (a>2), results converge to the Poisson-VT limit. Notably, 2-parameter gamma distributions are an excellent model for the empirical of of all considered properties. The VT of the perturbed BCC and FCC structures are local maxima for the isoperimetric quotient, which measures the degre of sphericity of the cells, among space filling VT. In the BCC case, this suggests a weaker form of the recentluy disproved Kelvin conjecture. Due to the fluctuations of the shape of the cells, anomalous scalings with exponents >3/2 is observed between the area and the volumes of the cells, and, except for the FCC case, also for a->0. In the Poisson-VT limit, the exponent is about 1.67. As the number of faces is positively correlated with the sphericity of the cells, the anomalous scaling is heavily reduced when we perform powerlaw fits separately on cells with a specific number of faces
Low-Energy Linear Structures in Dense Oxygen: Implications for the -phase
Using density functional theory implemented within the generalized gradient
approximation, a new non-magnetic insulating ground state of solid oxygen is
proposed and found to be energetically favored at pressures corresponding to
the -phase. The newly-predicted ground state is composed of linear
herringbone-type chains of O molecules and has {\it Cmcm} symmetry (with an
alternative monoclinic cell). Importantly, this phase supports IR-active
zone-center phonons, and their computed frequencies are found to be in broad
agreement with recent infrared absorption experiments.Comment: 4 pages, 4 figure
Linear-response theory of Coulomb drag in coupled electron systems
We report a fully microscopic theory for transconductivity, or, equivalently, momentum transfer rate, of Coulomb coupled electron systems. We use the Kubo linear response formalism, and our main formal result expresses the transconductivity in terms of two fluctuation diagrams, which are topologically related, but not equivalent to, the Aslamazov-Larkin diagrams known for superconductivity. Previously reported results are shown to be special cases of our general expression; specifically, for constant impurity scattering rates, we recover the Boltzmann equation results in the semiclassical clean limit, and the memory function results in dirty systems. Furthermore, we show that for energy dependent relaxation times, the final result is not expressible in terms of standard density-response functions. Other new results include: (i) at T = 0, the frequency dependence of the transfer rate is found to be proportional to Ω and Ω2 for frequencies below and above the impurity 1 scattering rate, respectively and (ii) the weak localization correction to the transconductivity is given by δσ W