12,428 research outputs found
Calculations of Hubbard U from first-principles
The Hubbard \emph{U} of the \emph{3d} transition metal series as well as
SrVO, YTiO, 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
(XMYZ) 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 states lying
higher in energy in comparison to the M-e 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
Regional and temporal variability of melts during a Cordilleran magma pulse: Age and chemical evolution of the Jurassic arc, eastern Mojave Desert, California
Intrusive rock sequences in the central and eastern Mojave Desert segment of the Jurassic Cordilleran arc of the western United States record regional and temporal variations in magmas generated during the second prominent pulse of Mesozoic continental arc magmatism. U/Pb zircon ages provide temporal control for describing variations in rock and zircon geochemistry that reflect differences in magma source components. These source signatures are discernible through mixing and fractionation processes associated with magma ascent and emplacement. The oldest well-dated Jurassic rocks defining initiation of the Jurassic pulse are a 183 Ma monzodiorite and a 181 Ma ignimbrite. Early to Middle Jurassic intrusive rocks comprising the main stage of magmatism include two high-K calc-alkalic groups: to the north, the deformed 183–172 Ma Fort Irwin sequence and contemporaneous rocks in the Granite and Clipper Mountains, and to the south, the 167–164 Ma Bullion sequence. A Late Jurassic suite of shoshonitic, alkali-calcic intrusive rocks, the Bristol Mountains sequence, ranges in age from 164 to 161 Ma and was emplaced as the pulse began to wane. Whole-rock and zircon trace-element geochemistry defines a compositionally coherent Jurassic arc with regional and secular variations in melt compositions. The arc evolved through the magma pulse by progressively greater input of old cratonic crust and lithospheric mantle into the arc magma system, synchronous with progressive regional crustal thickening
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