Maximally-localized Wannier Functions in Antiferromagnetic MnO within the FLAPW Formalism

We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized augmented plane-wave method within both the LSD and the LSD+U schemes. The thirteen uppermost occupied spin-up bands correspond in a pure ionic scheme to the five Mn 3d orbitals at the Mn_1 (spin-up) site, and the four O 2s/2p orbitals at each of the O_1 and O_2 sites. Maximal localization identifies uniquely four Wannier functions for each O, which are trigonally-distorted sp^3-like orbitals. They display a weak covalent bonding between O 2s/2p states and minority-spin d states of Mn_2, which is absent in a fully ionic picture. This bonding is the fingerprint of the interaction responsible for the AFM ordering, and its strength depends on the one-electron scheme being used. The five Mn Wannier functions are centered on the Mn_1 site, and are atomic orbitals modified by the crystal field. They are not uniquely defined by the criterion of maximal localization and we choose them as the linear combinations which diagonalize the r^2 operator, so that they display the D_3d symmetry of the Mn_1 site.Comment: 11 pages, 6 PostScript figures. Uses Revtex4. Hi-res figures available from the author

Dynamic Stresses in the LHC TCDS Diluter from 7 TeV Beam Loading

In the event of an unsynchronised beam abort, the MSD extraction septum of the LHC beam dumping system is protected from damage by the TCDS diluter. The simultaneous constraints of obtaining sufficient beam dilution while ensuring the survival of the TCDS make the design difficult, with high thermally induced dynamic stresses occurring in the material needed to attenuate the particle showers induced by the primary beam impact. In this paper, full 3D simulations are described where the worst-case beam loading has been used to generate the local temperature rise and to follow the resulting time evolution of the mechanical stresses. The results and the accompanying design changes for the TCDS, to provide an adequate performance margin, are detailed

Design of the LHC Beam Dump Entrance Window

7 TeV proton beams from the LHC are ejected through a 600 m long beam dump transfer line vacuum chamber to a beam dump block. The dump block is contained within an inert gas-filled vessel to prevent a possible fire risk. The dump vessel and transfer line are separated by a 600 mm diameter window, which must withstand both the static pressure load and thermal shock from the passage of the LHC beam. In a previous paper [1] the functional requirements and conceptual design of this window were outlined. This paper describes the analysis leading to the final design of the window. The choice of materials is explained and tests performed on the prototype window are summarized

Facile route to effective antimicrobial aluminum oxide layer realized by co-deposition with silver nitrate

The emergence and spreading of the SARS-CoV-2 pandemic has forced the focus of attention on a significant issue: the realization of antimicrobial surfaces for public spaces, which do not require extensive use of disinfectants. Silver represents one of the most used elements in this context, thanks to its excellent biocidal performance. This work describes a simple method for the realization of anodized aluminum layers, whose antimicrobial features are ensured by the co-deposition with silver nitrate. The durability and the chemical resistance of the samples were evaluated by means of several accelerated degradation tests, such as the exposure in a salt spray chamber, the contact with synthetic sweat and the scrub test, highlighting the residual influence of silver in altering the protective behavior of the alumina layers. Furthermore, the ISO 22196:2011 standard was used as the reference protocol to set up an assay to measure the effective antibacterial activity of the alumina-Ag layers against both Gram-positive (Staphylococcus aureus) and Gram-negative (Escherichia coli) bacteria, even at low concentrations of silver. Finally, the Ag-containing aluminum oxide layers exhibited excellent antimicrobial performances also following the chemical–physical degradation processes, ensuring good durability over time of the antimicrobial surfaces. Overall, this work introduces a simple route for the realization of anodized aluminum surfaces with excellent antibacterial properties

High specificity of cphA-encoded metallo-β-lactamase from Aeromonas hydrophila AEO36 for carbapenems and its contribution to β-lactam resistance

The Aeromonas hydrophila AE036 chromosome contains a cphA gene encoding a metallo-beta-lactamase highly active against carbapenem antibiotics. This enzyme was induced in strain AE036 to the same extent by both benzylpenicillin and imipenem. When the cphA gene was inserted into plasmid pACYC184, used to transform Escherichia coli DH5 alpha, the MICs of imipenem, meropenem, and penem HRE664 for recombinant clone DH5 alpha(pAA20R), expressing the Aeromonas metallo-beta-lactamase, were significantly increased, but those of penicillins and cephalosporins were not. When the metallo-beta-lactamase purified from E. coli DH5 alpha(pAA20R) was assayed with several beta-lactam substrates, it hydrolyzed carbapenems but not penicillins or cephalosporins efficiently. These results demonstrate that this metallo-beta-lactamase possesses an unusual spectrum of activity compared with all the other class B enzymes identified so far, being active on penems and carbapenems only. This enzyme may thus contribute to the development of resistance to penems and carbapenems but not other beta-lactams

Excitonic order at strong-coupling: pseudo-spins, doping, and ferromagnetism

A tight binding model is introduced to describe the strong interaction limit of excitonic ordering. At stoichiometry, the model reduces in the strong coupling limit to a pseudo-spin model with approximate U(4) symmetry. Excitonic order appears in the pseudo-spin model as in-plane pseudo-magnetism. The U(4) symmetry unifies all possible singlet and triplet order parameters describing such states. Super-exchange, Hunds-rule coupling, and other perturbations act as anisotropies splitting the U(4) manifold, ultimately stabilizing a paramagnetic triplet state. The tendency to ferromagnetism with doping (observed experimentally in the hexaborides) is explained as a spin-flop transition to a different orientation of the U(4) order parameter. The physical mechanism favoring such a reorientation is the enhanced coherence (and hence lower kinetic energy) of the doped electrons in a ferromagnetic background relative to the paramagnet. A discussion of the physical meaning of various excitonic states and their experimental consequences is also provided.Comment: 16 pages, 5 figure

Point defects, ferromagnetism and transport in calcium hexaboride

The formation energy and local magnetic moment of a series of point defects in CaB$_6$ are computed using a supercell approach within the generalized gradient approximation to density functional theory. Based on these results, speculations are made as to the influence of these defects on electrical transport. It is found that the substitution of Ca by La does not lead to the formation of a local moment, while a neutral B$_6$ vacancy carries a moment of 2.4 Bohr magnetons, mostly distributed over the six nearest-neighbour B atoms. A plausible mechanism for the ferromagnetic ordering of these moments is suggested. Since the same broken B-B bonds appear on the preferred (100) cleavage planes of the CaB$_6$ structure, it is argued that internal surfaces in polycrystals as well as external surfaces in general will make a large contribution to the observed magnetization.Comment: Calculated defect formation energies had to be corrected, due to the use of a wrong reference energy for the perfect crystal in the original pape

Gradual transition from insulator to semimetal of Ca1−x_{1-x}Eux_{x}B6_{6} with increasing Eu concentration

The local environment of Eu$^{2+}$ ($4f^{7}$, $S=7/2$) in Ca$_{1-x}$Eu$_{x}$B$_{6}$ ($0.003\leqslant x\leqslant 1.00$) is investigated by means of electron spin resonance (ESR). For $x\lesssim 0.003$ the spectra show resolved \textit{fine} and \textit{hyperfine} structures due to the cubic crystal \textit{electric} field and nuclear \textit{hyperfine} field, respectively. The resonances have Lorentzian line shape, indicating an \textit{insulating} environment for the Eu$^{2+}$ ions. For $0.003\lesssim x\lesssim 0.07$, as $x$ increases, the ESR lines broaden due to local distortions caused by the Eu/Ca ions substitution. For $0.07\lesssim x\lesssim 0.30$, the lines broaden further and the spectra gradually change from Lorentzian to Dysonian resonances, suggesting a coexistence of both \textit{insulating} and \textit{metallic} environments for the Eu$^{2+}$ ions. In contrast to Ca$_{1-x}$Gd$_{x}$B$_{6}$, the \textit{fine} structure is still observable up to $x\approx 0.15$. For $x\gtrsim 0.30$ the \textit{fine} and \textit{hyperfine} structures are no longer observed, the line width increases, and the line shape is purely Dysonian anticipating the \textit{semimetallic} character of EuB$_{6}$. This broadening is attributed to a spin-flip scattering relaxation process due to the exchange interaction between conduction and Eu$^{2+}$ $4f$ electrons. High field ESR measurements for $x\gtrsim 0.15$ reveal smaller and anisotropic line widths, which are attributed to magnetic polarons and Fermi surface effects, respectively.Comment: Submitted to PR