1,358 research outputs found
Signatures of Discontinuity in the Exchange-Correlation Energy Functional Derived from the Subband Electronic Structure of Semiconductor Quantum Wells
The discontinuous character of the exact exchange-correlation energy
functional of Density Functional Theory is shown to arise naturally in the
subband spectra of semiconductor quantum wells. Using an \emph{ab-initio}
functional, including exchange exactly and correlation in an exact partial way,
a discontinuity appears in the potential, each time a subband becomes
slightly occupied. Exchange and correlation give opposite contributions to the
discontinuity, with correlation overcoming exchange. The jump in the
intersubband energy is in excellent agreement with experimental data.Comment: 5 pages, 3 figure
Tension fatigue analysis and life prediction for composite laminates
A tension fatigue life prediction methodology for composite laminates is presented. Tension fatigue tests were conducted on quasi-isotropic and orthotropic glass epoxy, graphite epoxy, and glass/graphite epoxy hybrid laminates. Edge delamination onset data were used to generate plots of strain energy release rate as a function of cycles to delamination onset. These plots were then used along with strain energy release rate analyses of delaminations initiating at matrix cracks to predict local delamination onset. Stiffness loss was measured experimentally to account for the accumulation of matrix cracks and for delamination growth. Fatigue failure was predicted by comparing the increase in global strain resulting from stiffness loss to the decrease in laminate failure strain resulting from delaminations forming at matrix cracks through the laminate thickness. Good agreement between measured and predicted lives indicated that the through-thickness damage accumulation model can accurately describe fatigue failure for laminates where the delamination onset behavior in fatigue is well characterized, and stiffness loss can be monitored in real time to account for damage growth
Kohn-Sham Exchange Potential for a Metallic Surface
The behavior of the surface barrier that forms at the metal-vacuum interface
is important for several fields of surface science. Within the Density
Functional Theory framework, this surface barrier has two non-trivial
components: exchange and correlation. Exact results are provided for the
exchange component, for a jellium metal-vacuum interface, in a slab geometry.
The Kohn-Sham exact-exchange potential has been generated by using
the Optimized Effective Potential method, through an accurate numerical
solution, imposing the correct boundary condition. It has been proved
analytically, and confirmed numerically, that ; this conclusion is not affected by the inclusion of correlation
effects. Also, the exact-exchange potential develops a shoulder-like structure
close to the interface, on the vacuum side. The issue of the classical image
potential is discussed.Comment: Phys. Rev. Lett. (to appear
Les outils juridiques et économiques de l’insertion des nouvelles prisons dans leur environnement : les partenariats public-privé
Spin dynamics in hole-doped two-dimensional S=1/2 Heisenberg antiferromagnets: ^{63}Cu NQR relaxation in La_{2-x}Sr_xCuO_4 for
The effects on the correlated Cu^{2+} S = 1/2 spin dynamics in the
paramagnetic phase of La_{2-x}Sr_xCuO_4 (for ) due to the
injection of holes are studied by means of ^{63}Cu NQR spin-lattice relaxation
time T_1 measurements. The results are discussed in the framework of the
connection between T_1 and the in-plane magnetic correlation length
. It is found that at high temperatures the system remains in
the renormalized classical regime, with a spin stiffness constant
reduced by small doping to an extent larger than the one due to Zn doping. For
the effect of doping on appears to level off. The
values for derived from T_1 for K are much larger
than the ones estimated from the temperature behavior of sublattice
magnetization in the ordered phase (). It is argued that these
features are consistent with the hypothesis of formation of stripes of
microsegregated holes.Comment: 10 pages, 3 figure
Novel properties of the Kohn-Sham exchange potential for open systems: application to the two-dimensional electron gas
The properties of the Kohn-Sham (KS) exchange potential for open systems in
thermodynamical equilibrium, where the number of particles is non-conserved,
are analyzed with the Optimized Effective Potential (OEP) method of Density
Functional Theory (DFT) at zero temperature. The quasi two-dimensional electron
gas (2DEG) is used as an illustrative example. The main findings are that the
KS exchange potential builds a significant barrier-like structure under slight
population of the second subband, and that both the asymptotic value of the KS
exchange potential and the inter-subband energy jump discontinuously at the
one-subband (1S) -> two-subband (2S) transition. The results obtained in this
system offer new insights on open problems of semiconductors, such as the
band-gap underestimation and the band-gap renormalization by photo-excited
carriers.Comment: 7 pages, 3 figures, uses epl.cls(included), accepted for publication
in Europhysics Letter
PREVENZIONE DEI RIFIUTI NELLA DISTRIBUZIONE DI PRODOTTI ORTOFRUTTICOLI: UN CONFRONTO BASATO SULL'ANALISI DEL CICLO DI VITA
CYP2E1 autoantibodies in liver diseases
Autoimmune reactions involving cytochrome P4502E1 (CYP2E1) are a feature of idiosyncratic liver injury induced by halogenated hydrocarbons and isoniazid, but are also detectable in about one third of the patients with advanced alcoholic liver disease (ALD) and chronic hepatitis C (CHC). In these latter the presence of anti-CYP2E1 auto-antibodies is an independent predictor of extensive necro-inflammation and fibrosis and worsens the recurrence of hepatitis following liver transplantation, indicating that CYP2E1-directed autoimmunity can contribute to hepatic injury. The molecular characterization of the antigens recognized by anti-CYP2E1 auto-antibodies in ALD and CHC has shown that the targeted conformational epitopes are located in close proximity on the molecular surface. Furthermore, these epitopes can be recognized on CYP2E1 expressed on hepatocyte plasma membranes where they can trigger antibody-mediated cytotoxicity. This does not exclude that T cell-mediated responses against CYP2E1 might also be involved in causing hepatocyte damage. CYP2E1 structural modifications by reactive metabolites and molecular mimicry represent important factors in the breaking of self-tolerance against CYP2E1 in, respectively, ALD and CHC. However, genetic or acquired interferences with the mechanisms controlling the homeostasis of the immune system are also likely to contribute. More studies are needed to better characterize the impact of anti-CYP2E1 autoimmunity in liver diseases particularly in relation to the fact that common metabolic alterations such as obesity and diabetes stimulates hepatic CYP2E1 expression
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