99 research outputs found
Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
We generalize the Wannier interpolation of the electron-phonon matrix
elements to the case of polar-optical coupling in polar semiconductors. We
verify our methodological developments against experiments, by calculating the
widths of the electronic bands due to electron-phonon scattering in GaAs, the
prototype polar semiconductor. The calculated widths are then used to estimate
the broadenings of excitons at critical points in GaAs and the electron-phonon
relaxation times of hot electrons. Our findings are in good agreement with
available experimental data. Finally, we demonstrate that while the Fr\"ohlich
interaction is the dominant scattering process for electrons/holes close to the
valley minima, in agreement with low-field transport results, at higher
energies, the intervalley scattering dominates the relaxation dynamics of hot
electrons or holes. The capability of interpolating the polar-optical coupling
opens new perspectives in the calculation of optical absorption and transport
properties in semiconductors and thermoelectrics.Comment: To appear on Phys. Rev.
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Disorder-induced phonon self-energy of semiconductors with binary isotopic composition
Self-energy effects of Raman phonons in isotopically disordered
semiconductors are deduced by perturbation theory and compared to experimental
data. In contrast to the acoustic frequency region, higher-order terms
contribute significantly to the self-energy at optical phonon frequencies. The
asymmetric dependence of the self-energy of a binary isotope system on the concentration of the heavier isotope mass x can be explained by
taking into account second- and third-order perturbation terms. For elemental
semiconductors, the maximum of the self-energy occurs at concentrations with
, depending on the strength of the third-order term. Reasonable
approximations are imposed that allow us to derive explicit expressions for the
ratio of successive perturbation terms of the real and the imaginary part of
the self-energy. This basic theoretical approach is compatible with Raman
spectroscopic results on diamond and silicon, with calculations based on the
coherent potential approximation, and with theoretical results obtained using
{\it ab initio} electronic theory. The extension of the formalism to binary
compounds, by taking into account the eigenvectors at the individual
sublattices, is straightforward. In this manner, we interpret recent
experimental results on the disorder-induced broadening of the TO (folded)
modes of SiC with a -enriched carbon sublattice.
\cite{Rohmfeld00,Rohmfeld01}Comment: 29 pages, 9 figures, 2 tables, submitted to PR
Atomic structure and vibrational properties of icosahedral BC boron carbide
The atomic structure of icosahedral BC boron carbide is determined by
comparing existing infra-red absorption and Raman diffusion measurements with
the predictions of accurate {\it ab initio} lattice-dynamical calculations
performed for different structural models. This allows us to unambiguously
determine the location of the carbon atom within the boron icosahedron, a task
presently beyond X-ray and neutron diffraction ability. By examining the inter-
and intra-icosahedral contributions to the stiffness we show that, contrary to
recent conjectures, intra-icosahedral bonds are harder.Comment: 9 pages including 3 figures, accepted in Physical Review Letter
Pressure-induced metallization in solid boron
Different phases of solid boron under high pressure are studied by first
principles calculations. The -B structure is found to be stable
up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to
zero around 160 GPa, where the material transforms to a weak metal. The
metallicity, as measured by the density of states at the Fermi level, enhances
as the pressure is further increased. The pressure-induced metallization can be
attributed to the enhanced boron-boron interactions that cause bands overlap.
These results are consist with the recently observed metallization and the
associated superconductivity of bulk boron under high pressure (M.I.Eremets et
al, Science{\bf 293}, 272(2001)).Comment: 14 pages, 5 figure
Phonons and related properties of extended systems from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in
crystals, using density-functional perturbation theory, with emphasis on the
plane-wave pseudo-potential method. Several specialized topics are treated,
including the implementation for metals, the calculation of the response to
macroscopic electric fields and their relevance to long wave-length vibrations
in polar materials, the response to strain deformations, and higher-order
responses. The success of this methodology is demonstrated with a number of
applications existing in the literature.Comment: 52 pages, 14 figures, submitted to Review of Modern Physic
Gastric and intestinal barrier impairment in tropical enteropathy and HIV: limited impact of micronutrient supplementation during a randomised controlled trial
<p>Abstract</p> <p>Background</p> <p>Although micronutrient supplementation can reduce morbidity and mortality due to diarrhoea, nutritional influences on intestinal host defence are poorly understood. We tested the hypothesis that micronutrient supplementation can enhance barrier function of the gut.</p> <p>Methods</p> <p>We carried out two sub-studies nested within a randomised, double-blind placebo-controlled trial of daily micronutrient supplementation in an urban community in Lusaka, Zambia. In the first sub-study, gastric pH was measured in 203 participants. In the second sub-study, mucosal permeability, lipopolysaccharide (LPS) and anti-LPS antibodies, and serum soluble tumour necrosis factor receptor p55 (sTNFR55) concentrations were measured in 87 participants. Up to three stool samples were also analysed microbiologically for detection of asymptomatic intestinal infection. Gastric histology was subsequently analysed in a third subset (n = 37) to assist in interpretation of the pH data. Informed consent was obtained from all participants after a three-stage information and consent process.</p> <p>Results</p> <p>Hypochlorhydria (fasting gastric pH > 4.0) was present in 75 (37%) of participants. In multivariate analysis, HIV infection (OR 4.1; 95%CI 2.2-7.8; <it>P </it>< 0.001) was associated with hypochlorhydria, but taking anti-retroviral treatment (OR 0.16; 0.04-0.67; <it>P </it>= 0.01) and allocation to micronutrient supplementation (OR 0.53; 0.28-0.99; <it>P </it>< 0.05) were protective. Hypochlorhydria was associated with increased risk of salmonellosis. Mild (grade 1) gastric atrophy was found in 5 participants, irrespective of <it>Helicobacter pylori </it>or HIV status. Intestinal permeability, LPS concentrations in serum, anti-LPS IgG, and sTNFR55 concentrations did not differ significantly between micronutrient and placebo groups. Anti-LPS IgM was reduced in the micronutrient recipients (<it>P <</it>0.05).</p> <p>Conclusions</p> <p>We found evidence of a specific effect of HIV on gastric pH which was readily reversed by anti-retroviral therapy and not mediated by gastric atrophy. Micronutrients had a modest impact on gastric pH and one marker of bacterial translocation.</p> <p>Trial Registration</p> <p>Current Controlled Trials ISRCTN31173864</p
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