1,805 research outputs found
ZnSe/GaAs(001) heterostructures with defected interfaces: structural, thermodynamic and electronic properties
We have performed accurate \emph{ab--initio} pseudopotential calculations for
the structural and electronic properties of ZnSe/GaAs(001) heterostructures
with interface configurations accounting for charge neutrality prescriptions.
Beside the simplest configurations with atomic interdiffusion we consider also
some configurations characterized by As depletion and cation vacancies,
motivated by the recent successfull growth of ZnSe/GaAs pseudomorphic
structures with minimum stacking fault density characterized by the presence of
a defected (Zn,Ga)Se alloy in the interface region. We find that--under
particular thermodynamic conditions--some defected configurations are favoured
with respect to undefected ones with simple anion or cation mixing, and that
the calculated band offsets for some defected structures are compatible with
those measured. Although it is not possible to extract indications about the
precise interface composition and vacancy concentration, our results support
the experimental indication of (Zn,Ga)Se defected compounds in high-quality
ZnSe/GaAs(001) heterojunctions with low native stacking fault density. The
range of measured band offset suggests that different atoms at interfaces
rearrange, with possible presence of vacancies, in such a way that not only
local charges but also ionic dipoles are vanishing.Comment: 26 pages. 5 figures, revised version, in press (Physical Review B
New Pseudo-Phase Structure for -Pu
In this paper we propose a new pseudo-phase crystal structure, based on an
orthorhombic distortion of the diamond structure, for the ground-state
-phase of plutonium. Electronic-structure calculations in the
generalized-gradient approximation give approximately the same total energy for
the two structures. Interestingly, our new pseudo-phase structure is the same
as the Pu -phase structure except with very different b/a and c/a
ratios. We show how the contraction relative to the phase, principally
in the direction, leads to an -like structure in the [0,1,1] plane.
This is an important link between two complex structures of plutonium and opens
new possibilities for exploring the very rich phase diagram of Pu through
theoretical calculations
Mott-Superfluid transition in bosonic ladders
We show that in a commensurate bosonic ladder, a quantum phase transition
occurs between a Mott insulator and a superfluid when interchain hopping
increases. We analyse the properties of such a transition as well as the
physical properties of the two phases. We discuss the physical consequences for
experimental systems such as Josephson Junction arrays.Comment: 4 pages, 2 figures, revtex
Structural, elastic and thermal properties of cementite (FeC) calculated using Modified Embedded Atom Method
Structural, elastic and thermal properties of cementite (FeC) were
studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon
(Fe-C) alloys. Previously developed Fe and C single element potentials were
used to develop an Fe-C alloy MEAM potential, using a statistically-based
optimization scheme to reproduce structural and elastic properties of
cementite, the interstitial energies of C in bcc Fe as well as heat of
formation of Fe-C alloys in L and B structures. The stability of
cementite was investigated by molecular dynamics simulations at high
temperatures. The nine single crystal elastic constants for cementite were
obtained by computing total energies for strained cells. Polycrystalline
elastic moduli for cementite were calculated from the single crystal elastic
constants of cementite. The formation energies of (001), (010), and (100)
surfaces of cementite were also calculated. The melting temperature and the
variation of specific heat and volume with respect to temperature were
investigated by performing a two-phase (solid/liquid) molecular dynamics
simulation of cementite. The predictions of the potential are in good agreement
with first-principles calculations and experiments.Comment: 12 pages, 9 figure
Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation
Parallelism of tight-binding molecular dynamics simulations is presented by
means of the order-N electronic structure theory with the Wannier states,
recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is
tested for silicon nanocrystals of more than millions atoms with the
transferable tight-binding Hamiltonian. The efficiency of parallelism is
perfect, 98.8 %, and the method is the most suitable to parallel computation.
The elapse time for a system of atoms is 3.0 minutes by a
computer system of 64 processors of SGI Origin 3800. The calculated results are
in good agreement with the results of the exact diagonalization, with an error
of 2 % for the lattice constant and errors less than 10 % for elastic
constants.Comment: 5 pages, 3 figure
Toward a structural understanding of turbulent drag reduction: nonlinear coherent states in viscoelastic shear flows
Nontrivial steady flows have recently been found that capture the main
structures of the turbulent buffer layer. We study the effects of polymer
addition on these "exact coherent states" (ECS) in plane Couette flow. Despite
the simplicity of the ECS flows, these effects closely mirror those observed
experimentally: Structures shift to larger length scales, wall-normal
fluctuations are suppressed while streamwise ones are enhanced, and drag is
reduced. The mechanism underlying these effects is elucidated. These results
suggest that the ECS are closely related to buffer layer turbulence.Comment: 5 pages, 3 figures, published version, Phys. Rev. Lett. 89, 208301
(2002
Calculations of the A_1 phonon frequency in photoexcited Tellurium
Calculations of the A_1 phonon frequency in photoexcited tellurium are
presented. The phonon frequency as a function of photoexcited carrier density
and phonon amplitude is determined. Recent pump probe experiments are
interpreted in the light of these calculatons. It is proposed that, in
conjunction with measurements of the phonon period in ultra-fast pump-probe
reflectivity experiments, the calculated frequency shifts can be used to infer
the evolution of the density of photoexcited carriers on a sub-picosecond
time-scale.Comment: 15 pages Latex, 3 postscript figure
Boron in copper: a perfect misfit in the bulk and cohesion enhancer at a grain boundary
Our ab initio study suggests that boron segregation to the Sigma 5(310)[001]
grain boundary should strengthen the boundary up to 1.5 ML coverage (15.24
at/nm^2). The maximal effect is observed at 0.5 ML and corresponds to boron
atoms filling exclusively grain boundary interstices. In copper bulk, B causes
significant distortion both in interstitial and regular lattice sites for which
boron atoms are either too big or too small. The distortion is compensated to
large extent when the interstitial and substitutional boron combine together to
form a strongly bound dumbell. Our prediction is that bound boron impurities
should appear in sizable proportion if not dominate in most experimental
conditions. A large discrepancy between calculated heats of solution and
experimental terminal solubility of B in Cu is found, indicating either a sound
failure of the local density approximation or, more likely, strongly
overestimated solubility limits in the existing B-Cu phase diagram.Comment: 16 pages, 9 figure
Pressure Dependence of the Elastic Moduli in Aluminum Rich Al-Li Compounds
I have carried out numerical first principles calculations of the pressure
dependence of the elastic moduli for several ordered structures in the
Aluminum-Lithium system, specifically FCC Al, FCC and BCC Li, L1_2 Al_3Li, and
an ordered FCC Al_7Li supercell. The calculations were performed using the full
potential linear augmented plane wave method (LAPW) to calculate the total
energy as a function of strain, after which the data was fit to a polynomial
function of the strain to determine the modulus. A procedure for estimating the
errors in this process is also given. The predicted equilibrium lattice
parameters are slightly smaller than found experimentally, consistent with
other LDA calculations. The computed elastic moduli are within approximately
10% of the experimentally measured moduli, provided the calculations are
carried out at the experimental lattice constant. The LDA equilibrium shear
modulus C11-C12 increases from 59.3 GPa in Al, to 76.0 GPa in Al_7Li, to 106.2
GPa in Al_3Li. The modulus C_44 increases from 38.4 GPa in Al to 46.1 GPa in
Al_7Li, then falls to 40.7 GPa in Al_3Li. All of the calculated elastic moduli
increase with pressure with the exception of BCC Li, which becomes elastically
unstable at about 2 GPa, where C_11-C_12 vanishes.Comment: 17 pages (REVTEX) + 7 postscript figure
RNA-binding protein CPEB1 remodels host and viral RNA landscapes.
Host and virus interactions occurring at the post-transcriptional level are critical for infection but remain poorly understood. Here, we performed comprehensive transcriptome-wide analyses revealing that human cytomegalovirus (HCMV) infection results in widespread alternative splicing (AS), shortening of 3' untranslated regions (3' UTRs) and lengthening of poly(A)-tails in host gene transcripts. We found that the host RNA-binding protein CPEB1 was highly induced after infection, and ectopic expression of CPEB1 in noninfected cells recapitulated infection-related post-transcriptional changes. CPEB1 was also required for poly(A)-tail lengthening of viral RNAs important for productive infection. Strikingly, depletion of CPEB1 reversed infection-related cytopathology and post-transcriptional changes, and decreased productive HCMV titers. Host RNA processing was also altered in herpes simplex virus-2 (HSV-2)-infected cells, thereby indicating that this phenomenon might be a common occurrence during herpesvirus infections. We anticipate that our work may serve as a starting point for therapeutic targeting of host RNA-binding proteins in herpesvirus infections
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