Calculations of Hubbard U from first-principles

The Hubbard \emph{U} of the \emph{3d} transition metal series as well as SrVO$_{3}$, YTiO$_{3}$, Ce and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in good accord with the values often used in model calculations but for some cases the estimated values are somewhat smaller than those used in the literature. We have also calculated the frequency-dependent \emph{U} for some of the materials. The strong frequency dependence of \emph{U} in some of the cases considered in this paper suggests that the static value of \emph{U} may not be the most appropriate one to use in model calculations. We have also made comparison with the constrained LDA method and found some discrepancies in a number of cases. We emphasize that our scheme and the constrained LDA method theoretically ought to give similar results and the discrepancies may be attributed to technical difficulties in performing calculations based on currently implemented constrained LDA schemes.Comment: 24 pages, 13 figures; Submitted to Phys. Rev.

Electric field response of strongly correlated one-dimensional metals: a Bethe-Ansatz density functional theory study

We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe-Ansatz local density approximation (BALDA) to the density functional theory formulation of the Hubbard model. This is capable of describing both Luttinger liquid and Mott-insulator correlations. The BALDA calculated values for the static linear polarizability are compared with those obtained by numerically accurate methods, such as exact (Lanczos) diagonalization and the density matrix renormalization group, over a broad range of parameters. In general BALDA linear polarizabilities are in good agreement with the exact results. The response of the exact exchange and correlation potential is found to point in the same direction of the perturbing potential. This is well reproduced by the BALDA approach, although the fine details depend on the specific parameterization for the local approximation. Finally we provide a numerical proof for the non-locality of the exact exchange and correlation functional.Comment: 8 pages and 8 figure

Electronic structure and magnetism in doped semiconducting half-Heusler compounds

We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional method in the framework of tight-binding linearized muffin tin orbital method(TB-LMTO) and supercell approach. Our calculations indicate that some of these compounds are not only ferromagnetic but also half-metallic and may be useful for spintronics applications. The electronic structure of the doped systems is analyzed with the aid of a simple model where we have considered the interaction between the dopant transition metal (M) and the valence band X-Z hybrid. We have shown that the strong X-d - M-d interaction places the M-d states close to the Fermi level with the M-t$_{2g}$ states lying higher in energy in comparison to the M-e$_{g}$ states. Depending on the number of available d-electrons, ferromagnetism is realized provided the d-manifold is partially occupied. The tendencies toward ferromagnetic(FM) or antiferromagnetic(AFM) behavior are discussed within Anderson-Hasegawa models of super-exchange and double-exchange. In our calculations for Mn doped NiTiSn, the strong preference for FM over AFM ordering suggests a possible high Curie temperature for these systems.Comment: 14 pages, 6 figure

Deep Submicron III-V on Si-Based Esaki Diode

Esaki tunneling diodes are reemerging as a viable technology option in helping to improve speed and performance of many high speed device applications. The revival of this technology may be linked to the development of new substrates available to research that allows for the fabrication of a device comparable to current silicon technology. Using a 111-V on Silicon Substrate, it was demonstrated that it is possible to create working Esaki Tunneling Diodes

A Study of the Direct-Fitting Method for Measurement of Galaxy Velocity Dispersions

We have measured the central stellar velocity dispersions of 33 nearby spiral and elliptical galaxies, using a straightforward template-fitting algorithm operating in the pixel domain. The spectra, obtained with the Double Spectrograph at Palomar Observatory, cover both the Ca triplet and the Mg b region, and we present a comparison of the velocity dispersion measurements from these two spectral regions. Model fits to the Ca triplet region generally yield good results with little sensitivity to the choice of template star. In contrast, the Mg b region is more sensitive to template mismatch and to details of the fitting procedure such as the order of a polynomial used to match the continuum shape of the template to the object. As a consequence of the correlation of the [Mg/Fe] ratio with velocity dispersion, it is difficult to obtain a satisfactory model fit to the Mg b lines and the surrounding Fe blends simultaneously, particularly for giant elliptical galaxies with large velocity dispersions. We demonstrate that if the metallicities of the galaxy and template star are not well matched, then direct template-fitting results are improved if the Mg b lines themselves are excluded from the fit and the velocity dispersion is determined from the surrounding weaker lines.Comment: 14 pages. To appear in A

Translating Research Into Practice: Speeding the Adoption of Innovative Health Care Programs

Looks at case studies of four innovative clinical programs to determine key factors influencing the diffusion and adoption of innovations in health care

Broken-symmetry-adapted Green function theory of condensed matter systems:towards a vector spin-density-functional theory

The group theory framework developed by Fukutome for a systematic analysis of the various broken symmetry types of Hartree-Fock solutions exhibiting spin structures is here extended to the general many body context using spinor-Green function formalism for describing magnetic systems. Consequences of this theory are discussed for examining the magnetism of itinerant electrons in nanometric systems of current interest as well as bulk systems where a vector spin-density form is required, by specializing our work to spin-density-functional formalism. We also formulate the linear response theory for such a system and compare and contrast them with the recent results obtained for localized electron systems. The various phenomenological treatments of itinerant magnetic systems are here unified in this group-theoretical description.Comment: 17 page