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 $(xc)$ energy functional of Density Functional Theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an \emph{ab-initio} $xc$ functional, including exchange exactly and correlation in an exact partial way, a discontinuity appears in the $xc$ 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

Coupling between 4f and itinerant electrons in SmFeAsO1-xFx (0.15 < x < 0.2) superconductors: an NMR study

$^{19}$F NMR measurements in SmFeAsO$_{1-x}$F$_x$, for $0.15\leq x\leq 0.2$, are presented. The nuclear spin-lattice relaxation rate $1/T_1$ increases upon cooling with a trend analogous to the one already observed in CeCu$_{5.2}$Au$_{0.8}$, a quasi two-dimensional heavy-fermion intermetallic compound with an antiferromagnetic ground-state. In particular, the behaviour of the relaxation rate either in SmFeAsO$_{1-x}$F$_x$ or in CeCu$_{5.2}$Au$_{0.8}$ can be described in the framework of the self-consistent renormalization theory for weakly itinerant electron systems. Remarkably, no effect of the superconducting transition on $^{19}$F $1/T_1$ is detected, a phenomenon which can hardly be explained within a single band model.Comment: 4 figure

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 $V_{x}(z)$ 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 $V_{x}(z\to \infty)\to - e^{2}/z$; 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

Exploring the EU plastic value chain: A material flow analysis

The accounting of plastic flows across the economy is pivotal to assess circularity of production and consumption and to define transitions scenarios at systems level. This study established a top-down mass flow analysis model for the EU27 (2019) plastic value chain, focusing on 9 sectors and 10 polymers. Estimates indicate that 4.46Mt of plastic recyclates are produced and consumed in the EU27 territory. On average, the EU27 recycling rate was equal to 19%. Total plastic losses amounted to 4% of the total plastic production, mostly occurring during the use phase. Future 2025 scenarios were prepared considering expected trends in the plastic value chain and compared with industry targets. In the cases of combined scenarios, the total recyclates consumed by plastic converters in 2025 ranged between 9.11Mt and 11.13Mt. Considering the key commitments for actions at the EU level, an evidence-based transformation of the plastic value chain is essential

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

Superconducting phase fluctuations in SmFeAsO0.8_{0.8}F0.2_{0.2} from diamagnetism at low magnetic field above TcT_{c}

Superconducting fluctuations (SF) in SmFeAsO$_{0.8}$F$_{0.2}$ (characterized by superconducting transition temperature $T_{c} \simeq 52.3$ K) are investigated by means of isothermal high-resolution dc magnetization measurements. The diamagnetic response to magnetic fields up to 1 T above $T_{c}$ is similar to what previously reported for underdoped cuprate superconductors and it can be justified in terms of metastable superconducting islands at non-zero order parameter lacking of long-range coherence because of strong phase fluctuations. In the high-field regime ($H \gtrsim 1.5$ T) scaling arguments predicted on the basis of the Ginzburg-Landau theory of conventional SF are found to be applicable, at variance with what observed in the low-field regime. This fact enlightens that two different phenomena are simultaneously present in the fluctuating diamagnetism, namely the phase SF of novel character and the conventional SF. High magnetic fields (1.5 T $\lesssim H \ll H_{c2}$) are found to suppress the former while leaving unaltered the latter one.Comment: 7 pages, 5 figure

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