Assessment of density-functional approximations: Long-range correlations and self-interaction effects

The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles

Space Charge Effects in Ferroelectric Thin Films

The effects of space charges on hysteresis loops and field distributions in ferroelectrics have been investigated numerically using the phenomenological Landau-Ginzburg-Devonshire theory. Cases with the ferroelectric fully and partially depleted have been considered. In general, increasing the number of charged impurities results in a lowering of the polarization and coercive field values. Squarer loops were observed in the partially depleted cases and a method was proposed to identify fully depleted samples experimentally from dielectric and polarization measurements alone. Unusual field distributions found for higher dopant concentrations have some interesting implications for leakage mechanisms and limit the range of validity of usual semiconductor equations for carrier transport.Comment: 23 pages, 11 figure

Quantum conductance of homogeneous and inhomogeneous interacting electron systems

We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting conductance appear as a consequence of the functional form of the exchange-correlation kernel at small frequencies and wavevectors. The simple adiabatic local-density approximation and non-local density-terms in the kernel both give rise to significant corrections in general. In the homogeneous electron gas, the former correction remains significant, and leads to a failure of linear-response theory for densities below a critical value.Comment: for resolution of the here published results see Phys. Rev. B 76, 125433 (2007

Comment on "Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems"

In a recent paper Sai et al. [1] identified a correction R^{dyn}$to the DC conductance of nanoscale junctions arising from dynamical exchange-correlation (XC) effects within time-dependent density functional theory. This quantity contributes to the total resistance through$R=R_{s}+R^{dyn}$where$R_{s}$is the resistance evaluated in the absence of dynamical$XC$effects. In this Comment we show that the numerical estimation of$R^{dyn}$ in example systems of the type they considered should be considerably reduced, once a more appropriate form for the shear electron viscosity ¿ is used

Free Entropy Dimension in Amalgamated Free Products

We calculate the microstates free entropy dimension of natural generators in an amalgamated free product of certain von Neumann algebras, with amalgamation over a hyperfinite subalgebra. In particular, some `exotic' Popa algebra generators of free group factors are shown to have the expected free entropy dimension. We also show that microstates and non--microstates free entropy dimension agree for generating sets of many groups. In the appendix by Wolfgang Lueck, the first L^2-Betti number for certain amalgamated free products of groups is calculated.Comment: The second revised version significantly generalized the main result of the original one, (see the abstract) and contains a new appendix by Wolfgang Lueck. The third and fourth revisions correct some minor mistakes. The fifth version adds a result about embeddability of amalgmated free product

Electrical Characterization of PbZr0.4Ti0.6O3 Capacitors

We have conducted a careful study of current-voltage (I-V) characteristics in fully integrated commercial PbZr0.4Ti0.6O3 thin film capacitors with Pt bottom and Ir/IrO2 top electrodes. Highly reproducible steady state I-V were obtained at various temperatures over two decades in voltage from current-time data and analyzed in terms of several common transport models including space charge limited conduction, Schottky thermionic emission under full and partial depletion and Poole-Frenkel conduction, showing that the later is the most plausible leakage mechanism in these high quality films. In addition, ferroelectric hysteresis loops and capacitance-voltage data were obtained over a large range of temperatures and discussed in terms of a modified Landau-Ginzburg-Devonshire theory accounting for space charge effects.Comment: 17 pages, 7 figure