1,526 research outputs found
GW band structure of InAs and GaAs in the wurtzite phase
We report the first quasiparticle calculations of the newly observed wurtzite
polymorph of InAs and GaAs. The calculations are performed in the GW
approximation using plane waves and pseudopotentials. For comparison we also
report the study of the zinc-blende phase within the same approximations. In
the InAs compound the In 4d electrons play a very important role: whether they
are frozen in the core or not, leads either to a correct or a wrong band
ordering (negative gap) within the Local Density Appproximation (LDA). We have
calculated the GW band structure in both cases. In the first approach, we have
estimated the correction to the pd repulsion calculated within the LDA and
included this effect in the calculation of the GW corrections to the LDA
spectrum. In the second case, we circumvent the negative gap problem by first
using the screened exchange approximation and then calculating the GW
corrections starting from the so obtained eigenvalues and eigenfunctions. This
approach leads to a more realistic band-structure and was also used for GaAs.
For both InAs and GaAs in the wurtzite phase we predict an increase of the
quasiparticle gap with respect to the zinc-blende polytype.Comment: 9 pages, 6 figures, 3 table
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.
Ab initio many-body calculation of excitons in solid Ne and Ar
Absorption spectra, exciton energy levels and wave functions for solid Ne and
Ar have been calculated from first principles using many-body techniques.
Electronic band structures of Ne and Ar were calculated using the GW
approximation. Exciton states were calculated by diagonalizing an exciton
Hamiltonian derived from the particle-hole Green function, whose equation of
motion is the Bethe-Salpeter equation. Singlet and triplet exciton series up to
n=5 for Ne and n=3 for Ar were obtained. Binding energies and
longitudinal-transverse splittings of n=1 excitons are in excellent agreement
with experiment. Plots of correlated electron-hole wave functions show that the
electron-hole complex is delocalised over roughly 7 a.u. in solid Ar.Comment: 6 page
Fucoidan Inhibits Smooth Muscle Cell Proliferation and Reduces Mitogen-activated Protein Kinase Activity
AbstractObjectives and design: fucoidan has previously been shown to inhibit the proliferation of arterial smooth muscle cells both in animal models and in vitro. However, the mechanisms behind the anti-proliferative effects of this polysulfated polysaccharide are not known in detail. Here, the inhibitory effect of fucoidan on rat aortic smooth muscle cell proliferation was examined and compared with the effects of heparin after stimulation with fetal calf serum, platelet-derived growth factor BB, basic fibroblast growth factor, heparin-binding epidermal growth factor, and angiotensin II. Materials and methods: the cultures were analysed with respect to cell proliferation and DNA synthesis by cell counting and measurement of3H-thymidine incorporation. Phosphorylation of mitogen-activated protein kinase and nuclear translocation of phosphorylated mitogen-activated protein kinase were studied by immunoblotting and immunocytochemistry. Results: fucoidan was shown to be a more potent inhibitor of smooth muscle cell proliferation than heparin. Fucoidan also reduced growth factor-induced activation of mitogen-activated protein kinase and prevented nuclear translocation of phosphorylated mitogen-activated protein kinase. Conclusion: fucoidan is a more potent anti-proliferative polysulphated polysaccharide than heparin and may mediate its effects through inhibition of the mitogen-activated protein kinase pathway in a similar manner as heparin
Violation of particle number conservation in the it GW approximation
We present a nontrivial model system of interacting electrons that can be solved analytically in the GW approximation. We obtain the particle number from the GW Green's function strictly analytically, and prove that there is a genuine violation of particle number conservation if the self-energy is calculated non-self-consistently from a zeroth order Green's function, as done in virtually all practical implementations. We also show that a simple shift of the self-energy that partially restores self-consistency reduces the numerical deviation significantly
Ab-initio calculation of optical absorption in semiconductors: A density-matrix description
We show how to describe Coulomb renormalization effects and dielectric
screening in semiconductors and semiconductor nanostructures within a
first-principles density-matrix description. Those dynamic variables and
approximation schemes which are required for a proper description of dielectric
screening are identified. It is shown that within the random-phase
approximation the direct Coulomb interactions become screened, with static
screening being a good approximation, whereas the electron-hole exchange
interactions remain unscreened. Differences and similarities of our results
with those obtained from a corresponding GW approximation and Bethe-Salpeter
equation Green's function analysis are discussed.Comment: 10 pages, to be published in Physical Review
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In situ observations of meteor smoke particles (MSP) during the Geminids 2010: Constraints on MSP size, work function and composition
The ECOMA sounding rocket campaign in 2010 was performed to investigate the charge state and number density of meteoric smoke particles during the Geminids meteor shower in December 2010. The ALOMAR Na lidar contributed to the campaign with measurements of sodium number density, temperature and line-of-sight wind between 80 and 110 km altitude over Andøya in northern Norway. This paper investigates a possible connection between the Geminids meteor shower and the mesospheric sodium layer. We compare with data from a meteor radar and from a rocket-borne in situ particle instrument on three days. Our main result is that the sodium column density is smaller during the Geminids meteor shower than the winter average at the same latitude. Moreover, during two of the three years considered, the sodium column density decreased steadily during these three weeks of the year. Both the observed decrease of Na column density by 30% and of meteoric smoke particle column density correlate well with a corresponding decrease of sporadic meteor echoes. We found no correlation between Geminids meteor flux rates and sodium column density, nor between sporadic meteors and Na column density (R = 0.25). In general, we found the Na column density to be at very low values for winter, between 1.8 and 2.6 × 1013 m−2. We detected two meteor trails containing sodium, on 13 December 2010 at 87.1 km and on 19 December 2010 at 84 km. From these meteor trails, we estimate a global meteoric Na flux of 121 kg d−1 and a global total meteoric influx of 20.2 t d−1
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
Can COVID19 trigger the plaque vulnerability—a Kounis syndrome warning for “asymptomatic subjects”
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