286 research outputs found
Phonons from neutron powder diffraction
The spherically averaged structure function \soq obtained from pulsed
neutron powder diffraction contains both elastic and inelastic scattering via
an integral over energy. The Fourier transformation of \soq to real space, as
is done in the pair density function (PDF) analysis, regularizes the data, i.e.
it accentuates the diffuse scattering. We present a technique which enables the
extraction of off-center phonon information from powder diffraction experiments
by comparing the experimental PDF with theoretical calculations based on
standard interatomic potentials and the crystal symmetry. This procedure
(dynamics from powder diffraction(DPD)) has been successfully implemented for
two systems, a simple metal, fcc Ni, and an ionic crystal, CaF. Although
computationally intensive, this data analysis allows for a phonon based
modeling of the PDF, and additionally provides off-center phonon information
from powder neutron diffraction
Multi-phonon Raman scattering in semiconductor nanocrystals: importance of non-adiabatic transitions
Multi-phonon Raman scattering in semiconductor nanocrystals is treated taking
into account both adiabatic and non-adiabatic phonon-assisted optical
transitions. Because phonons of various symmetries are involved in scattering
processes, there is a considerable enhancement of intensities of multi-phonon
peaks in nanocrystal Raman spectra. Cases of strong and weak band mixing are
considered in detail. In the first case, fundamental scattering takes place via
internal electron-hole states and is participated by s- and d-phonons, while in
the second case, when the intensity of the one-phonon Raman peak is strongly
influenced by the interaction of an electron and of a hole with interface
imperfections (e. g., with trapped charge), p-phonons are most active.
Calculations of Raman scattering spectra for CdSe and PbS nanocrystals give a
good quantitative agreement with recent experimental results.Comment: 16 pages, 2 figures, E-mail addresses: [email protected],
[email protected], [email protected], accepted for publication in
Physical Review
Electronic structure, phase stability and chemical bonding in ThAl and ThAlH
We present the results of theoretical investigation on the electronic
structure, bonding nature and ground state properties of ThAl and
ThAlH using generalized-gradient-corrected first-principles
full-potential density-functional calculations. ThAlH has been reported
to violate the "2 \AA rule" of H-H separation in hydrides. From our total
energy as well as force-minimization calculations, we found a shortest H-H
separation of 1.95 {\AA} in accordance with recent high resolution powder
neutron diffraction experiments. When the ThAl matrix is hydrogenated, the
volume expansion is highly anisotropic, which is quite opposite to other
hydrides having the same crystal structure. The bonding nature of these
materials are analyzed from the density of states, crystal-orbital Hamiltonian
population and valence-charge-density analyses. Our calculation predicts
different nature of bonding for the H atoms along and . The strongest
bonding in ThAlH is between Th and H along which form dumb-bell
shaped H-Th-H subunits. Due to this strong covalent interaction there is very
small amount of electrons present between H atoms along which makes
repulsive interaction between the H atoms smaller and this is the precise
reason why the 2 {\AA} rule is violated. The large difference in the
interatomic distances between the interstitial region where one can accommodate
H in the and planes along with the strong covalent interaction
between Th and H are the main reasons for highly anisotropic volume expansion
on hydrogenation of ThAl.Comment: 14 pages, 9 figure
Beta interferon production is regulated by P38 mitogen-activated protein kinase in macrophages via both MSK1/2-and tristetraprolin-dependent pathways
Autocrine or paracrine signaling by beta interferon (IFN-β) is essential for many of the responses of macrophages to pathogen-associated molecular patterns. This feedback loop contributes to pathological responses to infectious agents and is therefore tightly regulated. We demonstrate here that macrophage expression of IFN-β is negatively regulated by mitogen- and stress-activated kinases 1 and 2 (MSK1/2). Lipopolysaccharide (LPS)-induced expression of IFN-β was elevated in both MSK1/2 knockout mice and macrophages. Although MSK1 and -2 promote the expression of the anti-inflammatory cytokine interleukin 10, it did not strongly contribute to the ability of MSKs to regulate IFN-β expression. Instead, MSK1 and -2 inhibit IFN-β expression via the induction of dual-specificity phosphatase 1 (DUSP1), which dephosphorylates and inactivates the mitogen-activated protein kinases p38 and Jun N-terminal protein kinase (JNK). Prolonged LPS-induced activation of p38 and JNK, phosphorylation of downstream transcription factors, and overexpression of IFN-β mRNA and protein were similar in MSK1/2 and DUSP1 knockout macrophages. Two distinct mechanisms were implicated in the overexpression of IFN-β: first, JNKmediated activation of c-jun, which binds to the IFN-β promoter, and second, p38-mediated inactivation of the mRNA-destabilizing factor tristetraprolin, which we show is able to target the IFN-β mRNA
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