806 research outputs found
Simulations of Time-Resolved X-Ray Diffraction in Laue Geometry
A method of computer simulation of Time-Resolved X-ray Diffraction (TRXD) in
asymmetric Laue (transmission) geometry with an arbitrary propagating strain
perpendicular to the crystal surface is presented. We present two case studies
for possible strain generation by short-pulse laser irradiation: (i) a
thermoelastic-like analytic model; (ii) a numerical model including effects of
electron-hole diffusion, Auger recombination, deformation potential and thermal
diffusion. A comparison with recent experimental results is also presented.Comment: 9 pages, 11 figure
Impulsive light-scattering by coherent phonons in LaAlO3: Disorder and boundary effects
Pump-probe measurements of coherent-phonon-induced changes of refractive index in LaAlO3 are dominated by normally weak boundary effects. Atomic displacements in the range 50–500 μÅ were generated and probed by femtosecond laser pulses through impulsive Raman scattering. The absence of a bulk contribution is ascribed to phase mismatch due to domain disorder. Selection rules are consistent with a Raman model considering reflection and transmission at interfaces. Intensities and phonon parameters as a function of temperature agree well with incoherent Raman data
Loss of starch synthase IIIa changes starch molecular structure and granule morphology in grains of hexaploid bread wheat.
Starch synthase III plays a key role in starch biosynthesis and is highly expressed in developing wheat grains. To understand the contribution of SSIII to starch and grain properties, we developed wheat ssIIIa mutants in the elite cultivar Cadenza using in silico TILLING in a mutagenized population. SSIIIa protein was undetectable by immunoblot analysis in triple ssIIIa mutants carrying mutations in each homoeologous copy of ssIIIa (A, B and D). Loss of SSIIIa in triple mutants led to significant changes in starch phenotype including smaller A-type granules and altered granule morphology. Starch chain-length distributions of double and triple mutants indicated greater levels of amylose than sibling controls (33.8% of starch in triple mutants, and 29.3% in double mutants vs. 25.5% in sibling controls) and fewer long amylopectin chains. Wholemeal flour of triple mutants had more resistant starch (6.0% vs. 2.9% in sibling controls) and greater levels of non-starch polysaccharides; the grains appeared shrunken and weighed ~ 11% less than the sibling control which was partially explained by loss in starch content. Interestingly, our study revealed gene dosage effects which could be useful for fine-tuning starch properties in wheat breeding applications while minimizing impact on grain weight and quality
Observation of insulating nanoislands in ferromagnetic GaMnAs
Resonant Raman data on ferromagnetic GaMnAs reveal the existence of a new kind of defect: insulating nanoislands consisting of substitutional Mn-Ga acceptors surrounded by interstitial Mn-I donors. As indicated by the observation of a sharp 1S(3/2)-> 2S(3/2) Raman transition at similar to 703 cm(-1), the acceptor-bound holes inside the islands are isolated from the metallic surroundings. Instead, Mn-bound excitons do couple to the ferromagnetic environment, as shown by the presence of associated Raman magnon side bands. This leads to an estimate of 5-10 nm for the nanoisland radius. The islands disappear after annealing due to the removal of the Mn-I ions
An exchange-correlation energy for a two-dimensional electron gas in a magnetic field
We present the results of a variational Monte Carlo calculation of the
exchange-correlation energy for a spin-polarized two-dimensional electron gas
in a perpendicular magnetic field. These energies are a necessary input to the
recently developed current-density functional theory. Landau-level mixing is
included in a variational manner, which gives the energy at finite density at
finite field, in contrast to previous approaches. Results are presented for the
exchange-correlation energy and excited-state gap at 1/7, 1/5, 1/3, 1,
and 2. We parameterize the results as a function of and in a form
convenient for current-density functional calculations.Comment: 36 pages, including 6 postscript figure
Phenotype standardization for statin-induced myotoxicity
Statins are widely used lipid-lowering drugs that are effective in reducing cardiovascular disease risk. Although they are generally well tolerated, they can cause muscle toxicity, which can lead to severe rhabdomyolysis. Research in this area has been hampered to some extent by the lack of standardized nomenclature and phenotypic definitions. We have used numerical and descriptive classifications and developed an algorithm to define statin-related myotoxicity phenotypes, including myalgia, myopathy, rhabdomyolysis, and necrotizing autoimmune myopathy.</p
Supersonic strain front driven by a dense electron-hole plasma
We study coherent strain in (001) Ge generated by an ultrafast
laser-initiated high density electron-hole plasma. The resultant coherent pulse
is probed by time-resolved x-ray diffraction through changes in the anomalous
transmission. The acoustic pulse front is driven by ambipolar diffusion of the
electron-hole plasma and propagates into the crystal at supersonic speeds.
Simulations of the strain including electron-phonon coupling, modified by
carrier diffusion and Auger recombination, are in good agreement with the
observed dynamics.Comment: 4 pages, 6 figure
A Constrained Path Monte Carlo Method for Fermion Ground States
We describe and discuss a recently proposed quantum Monte Carlo algorithm to
compute the ground-state properties of various systems of interacting fermions.
In this method, the ground state is projected from an initial wave function by
a branching random walk in an over-complete basis of Slater determinants. By
constraining the determinants according to a trial wave function
, we remove the exponential decay of signal-to-noise ratio
characteristic of the sign problem. The method is variational and is exact if
is exact. We illustrate the method by describing in detail its
implementation for the two-dimensional one-band Hubbard model. We show results
for lattice sizes up to and for various electron fillings and
interaction strengths. Besides highly accurate estimates of the ground-state
energy, we find that the method also yields reliable estimates of other
ground-state observables, such as superconducting pairing correlation
functions. We conclude by discussing possible extensions of the algorithm.Comment: 29 pages, RevTex, 3 figures included; submitted to Phys. Rev.
Photoinduced suppression of the ferroelectric instability in PbTe
The interactions between electrons and phonons drive a large array of
technologically relevant material properties including ferroelectricity,
thermoelectricity, and phase-change behaviour. In the case of many group IV-VI,
V, and related materials, these interactions are strong and the materials exist
near electronic and structural phase transitions. Their close proximity to
phase instability produces a fragile balance among the various properties. The
prototypical example is PbTe whose incipient ferroelectric behaviour has been
associated with large phonon anharmonicity and thermoelectricity. Experimental
measurements on PbTe reveal anomalous lattice dynamics, especially in the soft
transverse optical phonon branch. This has been interpreted in terms of both
giant anharmonicity and local symmetry breaking due to off-centering of the Pb
ions. The observed anomalies have prompted renewed theoretical and
computational interest, which has in turn revived focus on the extent that
electron-phonon interactions drive lattice instabilities in PbTe and related
materials. Here, we use Fourier-transform inelastic x-ray scattering (FT-IXS)
to show that photo-injection of free carriers stabilizes the paraelectric
state. With support from constrained density functional theory (CDFT)
calculations, we find that photoexcitation weakens the long-range forces along
the cubic direction tied to resonant bonding and incipient ferroelectricity.
This demonstrates the importance of electronic states near the band edges in
determining the equilibrium structure.Comment: 9 page, 3 figure
Correlated sampling in quantum Monte Carlo: a route to forces
In order to find the equilibrium geometries of molecules and solids and to
perform ab initio molecular dynamics, it is necessary to calculate the forces
on the nuclei. We present a correlated sampling method to efficiently calculate
numerical forces and potential energy surfaces in diffusion Monte Carlo. It
employs a novel coordinate transformation, earlier used in variational Monte
Carlo, to greatly reduce the statistical error. Results are presented for
first-row diatomic molecules.Comment: 5 pages, 2 postscript figure
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