Dyson Orbitals, Quasi-Particle effects and Compton scattering

Dyson orbitals play an important role in understanding quasi-particle effects in the correlated ground state of a many-particle system and are relevant for describing the Compton scattering cross section beyond the frameworks of the impulse approximation (IA) and the independent particle model (IPM). Here we discuss corrections to the Kohn-Sham energies due to quasi-particle effects in terms of Dyson orbitals and obtain a relatively simple local form of the exchange-correlation energy. Illustrative examples are presented to show the usefulness of our scheme.Comment: 1 figure, 4 page

A fireworks model for Gamma-Ray Bursts

The energetics of the long duration GRB phenomenon is compared with models of a rotating Black Hole (BH) in a strong magnetic field generated by an accreting torus. A rough estimate of the energy extracted from a rotating BH with the Blandford-Znajek mechanism is obtained with a very simple assumption: an inelastic collision between the rotating BH and the torus. The GRB energy emission is attributed to an high magnetic field that breaks down the vacuum around the BH and gives origin to a e+- fireball. Its subsequent evolution is hypothesized, in analogy with the in-flight decay of an elementary particle, to evolve in two distinct phases. The first one occurs close to the engine and is responsible of energizing and collimating the shells. The second one consists of a radiation dominated expansion, which correspondingly accelerates the relativistic photon--particle fluid and ends at the transparency time. This mechanism simply predicts that the observed Lorentz factor is determined by the product of the Lorentz factor of the shell close to the engine and the Lorentz factor derived by the expansion. An anisotropy in the fireball propagation is thus naturally produced, whose degree depends on the bulk Lorentz factor at the end of the collimation phase.Comment: Accepted for publication in MNRA

The importance of local band effects for ferromagnetism in hole doped La2_2CuO4_4

Band calculations for supercells of La$_{(2-x)}$Ba$_x$CuO$_4$ show that the rigid band model for doping is less adequate than what is commonly assumed. In particular, weak ferromagnetism (FM) can appear locally around clusters of high Ba concentration. The clustering is important at large dilution and averaged models for magnetism, such as the virtual crystal approximation, are unable to stabilize magnetic moments. These results give a support to the idea that weak FM can be the cause of the destruction of superconductivity at high hole doping.Comment: 4 pages, 5 figures, accepted for publication in Physical Review Letter

How the hydrogen bond in NH4_4F is revealed with Compton scattering

In order to probe electron wave functions involved in the bonding of NH$_4$F, we have performed Compton scattering experiments in an oriented single crystal and in a powder. Ab initio calculations of the Compton profiles for NH$_4$F and NH$_4$Cl are used to enlighten the nature of the bonds in the NH$_4$F crystal. As a consequence, we are able to show significant charge transfer in the ammonium ion which is not observable using other methods. Our study provides a compelling proof for hydrogen bond formation in NH$_4$F.Comment: 4 pages, 5 figures, accepted for publication as a Regular Article in Physical Review

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally

Physisorption of positronium on quartz surfaces

The possibility of having positronium (Ps) physisorbed at a material surface is of great fundamental interest, since it can lead to new insight regarding quantum sticking and is a necessary first step to try to obtain a Ps$_2$ molecule on a material host. Some experiments in the past have produced evidence for physisorbed Ps on a quartz surface, but firm theoretical support for such a conclusion was lacking. We present a first-principles density-functional calculation of the key parameters determining the interaction potential between Ps and an $\alpha$-quartz surface. We show that there is indeed a bound state with an energy of 0.14 eV, a value which agrees very well with the experimental estimate of $\sim0.15$ eV. Further, a brief energy analysis invoking the Langmuir-Hinshelwood mechanism for the reaction of physisorbed atoms shows that the formation and desorption of a Ps$_2$ molecule in that picture is consistent with the above results.Comment: 5 pages, 3 figures, submitte