Cumulant expansion for phonon contributions to the electron spectral function

We describe an approach for calculations of phonon contributions to the electron spectral function, including both quasiparticle properties and satellites. The method is based on a cumulant expansion for the retarded one-electron Green's function and a many-pole model for the electron self-energy. The electron-phonon couplings are calculated from the Eliashberg functions, and the phonon density of states is obtained from a Lanczos representation of the phonon Green's function. Our calculations incorporate ab initio dynamical matrices and electron-phonon couplings from the density functional theory code ABINIT. Illustrative results are presented for several elemental metals and for Einstein and Debye models with a range of coupling constants. These are compared with experiment and other theoretical models. Estimates of corrections to Migdal's theorem are obtained by comparing with leading order contributions to the self-energy, and are found to be significant only for large electron-phonon couplings at low temperatures

Asp-120 Locates Zn2 for Optimal Metallo-β-lactamase Activity

Metallo-β-lactamases are zinc-dependent hydrolases that inactivate β-lactam antibiotics, rendering bacteria resistant to them. Asp-120 is fully conserved in all metallo-β-lactamases and is central to catalysis. Several roles have been proposed for Asp-120, but so far there is no agreed consensus. We generated four site-specifically substituted variants of the enzyme BcII from Bacillus cereus as follows: D120N, D120E, D120Q, and D120S. Replacement of Asp-120 by other residues with very different metal ligating capabilities severely impairs the lactamase activity without abolishing metal binding to the mutated site. A kinetic study of these mutants indicates that Asp-120 is not the proton donor, nor does it play an essential role in nucleophilic activation. Spectroscopic and crystallographic analysis of D120S BcII, the least active mutant bearing the weakest metal ligand in the series, reveals that this enzyme is able to accommodate a dinuclear center and that perturbations in the active site are limited to the Zn2 site. It is proposed that the role of Asp-120 is to act as a strong Zn2 ligand, locating this ion optimally for substrate binding, stabilization of the development of a partial negative charge in the β-lactam nitrogen, and protonation of this atom by a zinc-bound water molecule

Thermodynamic conditions during growth determine the magnetic anisotropy in epitaxial thin-films of La0.7_{0.7}Sr0.3_{0.3}MnO3_{3}

The suitability of a particular material for use in magnetic devices is determined by the process of magnetization reversal/relaxation, which in turn depends on the magnetic anisotropy. Therefore, designing new ways to control magnetic anisotropy in technologically important materials is highly desirable. Here we show that magnetic anisotropy of epitaxial thin-films of half-metallic ferromagnet La$_{0.7}$Sr$_{0.3}$MnO$_{3}$ (LSMO) is determined by the proximity to thermodynamic equilibrium conditions during growth. We performed a series of X-ray diffraction and ferromagnetic resonance (FMR) experiments in two different sets of samples: the first corresponds to LSMO thin-films deposited under tensile strain on (001) SrTiO$_{3}$ by Pulsed Laser Deposition (PLD; far from thermodynamic equilibrium); the second were deposited by a slow Chemical Solution Deposition (CSD) method, under quasi-equilibrium conditions. Thin films prepared by PLD show a in-plane cubic anisotropy with an overimposed uniaxial term. A large anisotropy constant perpendicular to the film plane was also observed in these films. However, the uniaxial anisotropy is completely suppressed in the CSD films. The out of plane anisotropy is also reduced, resulting in a much stronger in plane cubic anisotropy in the chemically synthesized films. This change is due to a different rotation pattern of MnO$_{6}$ octahedra to accomodate epitaxial strain, which depends not only on the amount of tensile stress imposed by the STO substrate, but also on the growth conditions. Our results demonstrate that the nature and magnitude of the magnetic anisotropy in LSMO can be tuned by the thermodynamic parameters during thin-film deposition.Comment: 6 pages, 8 Figure

Evidence for a Dinuclear Active Site in the Metallo-β-lactamase BcII with Substoichiometric Co(II): A New Model for Uptake

Metallo-β-lactamases are zinc-dependent enzymes that constitute one of the main resistance mechanisms to β-lactam antibiotics. Metallo-β-lactamases have been characterized both in mono- and dimetallic forms. Despite many studies, the role of each metal binding site in substrate binding and catalysis is still unclear. This is mostly due to the difficulties in assessing the metal content and site occupancy in solution. For this reason, Co(II) has been utilized as a useful probe of the active site structure. We have employed UV-visible, EPR, and NMR spectroscopy to study Co(II) binding to the metallo-β-lactamase BcII from Bacillus cereus. The spectroscopic features were attributed to the two canonical metal binding sites, the 3H (His116, His118, and His196) and DCH (Asp120, Cys221, and His263) sites. These data clearly reveal the coexistence of mononuclear and dinuclear Co(II)-loaded forms at Co(II)/enzyme ratios as low as 0.6. This picture is consistent with the macroscopic dissociation constants here determined from competition binding experiments. A spectral feature previously assigned to the DCH site in the dinuclear species corresponds to a third, weakly bound Co(II) site. The present work emphasizes the importance of using different spectroscopic techniques to follow the metal content and localization during metallo-β-lactamase turnover

Spin Pumping and Inverse Spin Hall Effect in Platinum: The Essential Role of Spin-Memory Loss at Metallic Interfaces

Through combined ferromagnetic resonance, spin-pumping and inverse spin Hall effect experiments in Co|Pt bilayers and Co|Cu|Pt trilayers, we demonstrate consistent values of spin diffusion length $\ell_{\rm sf}^{\rm Pt}=3.4\pm0.4$ nm and of spin Hall angle $\theta_{\rm SHE}^{\rm Pt}=0.051\pm0.004$ for Pt. Our data and model emphasize on the partial depolarization of the spin current at each interface due to spin-memory loss. Our model reconciles the previously published spin Hall angle values and explains the different scaling lengths for the ferromagnetic damping and the spin Hall effect induced voltage.Comment: 6 pages, 3 figures (main text) and 8 pages supplementary. Published with small modifications in Phys. Rev. Let

On the Effects of Dissipative Turbulence on the Narrow Emission-Line Ratios in Seyfert Galaxies

We present a photoionization model study of the effects of micro-turbulence and dissipative heating on emission lines for number and column densities, elemental abundances, and ionizations typical for the narrow emission line regions (NLRs) of Seyfert galaxies. Earlier studies of NLR spectra generally found good agreement between the observations and the model predictions for most strong emission lines, such as [O III] $\lambda$5007, [O II] $\lambda$3727, [N II] $\lambda$6583, [Ne III] $\lambda$3869, and the H and He recombination lines. Nevertheless, the strengths of lines from species with ionization potentials greater than that of He$^{+}$(54.4 eV), e.g. N$^{+4}$ and Ne$^{+4}$, were often under-predicted. Among the explanations suggested for these discrepancies were (selectively) enhanced elemental abundances and contributions from shock heated gas. Interestingly, the NLR lines have widths of several 100 km s$^{-1}$, well in excess of the thermal broadening. If this is due to micro-turbulence, and the turbulence dissipates within the emission-line gas, the gas can be heated in excess of that due to photoionization. We show that the combined effects of turbulence and dissipative heating can strongly enhance N V $\lambda$1240 (relative to He II $\lambda$1640), while the heating alone can boost the strength of [Ne V] $\lambda$3426. We suggest that this effect is present in the NLR, particularly within $\sim$ 100 pc of the central engine. Finally, since micro-turbulence would make clouds robust against instabilities generated during acceleration, it is not likely to be a coincidence that the radially outflowing emission-line gas is turbulent.Comment: 29 oages, including 10 figures. Accepted for publication in the Astrophysical Journa