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

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

Degenerate ground states and nonunique potentials: breakdown and restoration of density functionals

The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total and exchange-correlation energy functionals to the extent needed in applications of DFT to atomic, molecular and solid-state physics and quantum chemistry. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems

Optical beam guidance in monolithic polymer chips for miniaturized colorimetric assays

For the first time, we present a simple and robust optical concept to enable precise and sensitive read-out of colorimetric assays in flat lab-on-a-chip devices. The optical guidance of the probe beam through an incorporated measurement chamber to the detector is based on the total internal reflection at V-grooves in the polymer chip. This way, the optical path length through the flat measurement chamber and thus the performance of the measurements are massively enhanced compared to direct (perpendicular) beam incidence. This is demonstrated by a chip-based, colorimetric glucose-assay on serum. Outstanding features are an excellent reproducibility (CV= 1.91 %), a competitive lower limit of detection (cmin = 124 μM), and a high degree of linearity (R2 = 0.998) within a working range extending over nearly three orders of magnitude

Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface

The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the most efficient mechanism for strain relief. A detailed description of the dislocation core is given, and the related electronic properties are discussed for the most stable geometry: we found interface states localized in the gap that may be a source of failure of electronic devices

Itinerant in-plane magnetic fluctuations and many-body correlations in Nax_xCoO2_2

Based on the {\it ab-initio} band structure for Na$_x$CoO$_2$ we derive the single-electron energies and the effective tight-binding description for the $t_{2g}$ bands using projection procedure. Due to the presence of the next-nearest-neighbor hoppings a local minimum in the electronic dispersion close to the $\Gamma$ point of the first Brillouin zone forms. Correspondingly, in addition to a large Fermi surface an electron pocket close to the $\Gamma$ point emerges at high doping concentrations. The latter yields the new scattering channel resulting in a peak structure of the itinerant magnetic susceptibility at small momenta. This indicates dominant itinerant in-plane ferromagnetic fluctuations above certain critical concentration $x_m$, in agreement with neutron scattering data. Below $x_m$ the magnetic susceptibility shows a tendency towards the antiferromagnetic fluctuations. We further analyze the many-body effects on the electronic and magnetic excitations using various approximations applicable for different $U/t$ ratio.Comment: 10 page

Numerical Analysis of Three-dimensional Acoustic Cloaks and Carpets

We start by a review of the chronology of mathematical results on the Dirichlet-to-Neumann map which paved the way towards the physics of transformational acoustics. We then rederive the expression for the (anisotropic) density and bulk modulus appearing in the pressure wave equation written in the transformed coordinates. A spherical acoustic cloak consisting of an alternation of homogeneous isotropic concentric layers is further proposed based on the effective medium theory. This cloak is characterised by a low reflection and good efficiency over a large bandwidth for both near and far fields, which approximates the ideal cloak with a inhomogeneous and anisotropic distribution of material parameters. The latter suffers from singular material parameters on its inner surface. This singularity depends upon the sharpness of corners, if the cloak has an irregular boundary, e.g. a polyhedron cloak becomes more and more singular when the number of vertices increases if it is star shaped. We thus analyse the acoustic response of a non-singular spherical cloak designed by blowing up a small ball instead of a point, as proposed in [Kohn, Shen, Vogelius, Weinstein, Inverse Problems 24, 015016, 2008]. The multilayered approximation of this cloak requires less extreme densities (especially for the lowest bound). Finally, we investigate another type of non-singular cloaks, known as invisibility carpets [Li and Pendry, Phys. Rev. Lett. 101, 203901, 2008], which mimic the reflection by a flat ground.Comment: Latex, 21 pages, 7 Figures, last version submitted to Wave Motion. OCIS Codes: (000.3860) Mathematical methods in physics; (260.2110) Electromagnetic theory; (160.3918) Metamaterials; (160.1190) Anisotropic optical materials; (350.7420) Waves; (230.1040) Acousto-optical devices; (160.1050) Acousto-optical materials; (290.5839) Scattering,invisibility; (230.3205) Invisibility cloak

Evidence of breakdown of the spin symmetry in diluted 2D electron gases

Recent claims of an experimental demonstration of spontaneous spin polarisation in dilute electron gases \cite{young99} revived long standing theoretical discussions \cite{ceper99,bloch}. In two dimensions, the stabilisation of a ferromagnetic fluid might be hindered by the occurrence of the metal-insulator transition at low densities \cite{abra79}. To circumvent localisation in the two-dimensional electron gas (2DEG) we investigated the low populated second electron subband, where the disorder potential is mainly screened by the high density of the first subband. This letter reports on the breakdown of the spin symmetry in a 2DEG, revealed by the abrupt enhancement of the exchange and correlation terms of the Coulomb interaction, as determined from the energies of the collective charge and spin excitations. Inelastic light scattering experiments and calculations within the time-dependent local spin-density approximation give strong evidence for the existence of a ferromagnetic ground state in the diluted regime.Comment: 4 pages, 4 figures, Revte

Ensemble density functional theory of the fractional quantum Hall effect

We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with semiclassical and Hartree-Fock calculations, and with small system numerical diagonalizations. This establishes the usefulness of density functional theory to study the fractional quantum Hall effect, which opens up the possibility of studying inhomegeneous systems with many more electrons than has heretofore been possible.Comment: Improved discussion of ensemble density functional theory. 4 pages plus 3 postscript figures, uses latex with revtex. Contact [email protected]

Physical mechanisms of interface-mediated intervalley coupling in Si

The conduction band degeneracy in Si is detrimental to quantum computing based on spin qubits, for which a nondegenerate ground orbital state is desirable. This degeneracy is lifted at an interface with an insulator as the spatially abrupt change in the conduction band minimum leads to intervalley scattering. We present a theoretical study of the interface-induced valley splitting in Si that provides simple criteria for optimal fabrication parameters to maximize this splitting. Our work emphasizes the relevance of different interface-related properties to the valley splitting.Comment: 4 pages, revised versio