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

Properties of cell wall-associated DD-carbossipeptidase of Enterococcus hirae (Streptococcus faecium) ATCC 9790

DD-Carboxypeptidase (DD-CPase) activity of Enterococcus hirae (Streptococcus faecium) ATCC 9790 was extracted from intact bacteria and from the insoluble residue (crude cell wall fraction) of mechanically disrupted bacteria by a brief treatment at pH 10.0 (10 mM glycine-NaOH) at 0 degrees C or by extraction with any of several detergents. Extractions with high salt concentrations failed to remove DD-CPase activity from the crude wall fraction. In contrast to N-acetylmuramoylhydrolase (both muramidase 2 and muramidase 1) activities, DD-CPase activity failed to bind to insoluble cell walls or peptidoglycan matrices. Thus, whereas muramidase 1 and muramidase 2 activities can be considered to be cell wall proteins, the bulk of the data are consistent with the interpretation that the DD-CPase of this species is a membrane protein that is sometimes found in the cell wall fraction, presumably because of hydrophobic interactions with other proteins and cell wall polymers. The binding of [14C]penicillin to penicillin-binding protein 6 (43 kilodaltons) was proportional to DD-CPase activity. Kinetic parameters were also consistent with the presence of only one DD-CPase (penicillin-binding protein 6) in E. hirae

Evidence that the PBP5 synthesis repressor (psr) of Enterococcus hirae is also involved in the regulation of cell wall composition and other cell wall related properties

psr has been reported by M. Ligozzi, F. Pittaluga, and R. Fontana, (J. Bacteriol. 175:2046–2051, 1993) to be a genetic element located just upstream of the structural gene for the low-affinity penicillin-binding protein 5 (PBP 5) in the chromosome of Enterococcus hirae ATCC 9790 and to be involved in the repression of PBP 5 synthesis. By comparing properties of strains of E. hirae that contain a full-length, functional psr with those of strains that possess a truncated form of the gene, we have obtained data that indicate that psr is involved in the regulation of several additional surface-related properties. We observed that cells of strains that possessed a truncated psr were more sensitive to lysozyme-catalyzed protoplast formation, autolyzed more rapidly in 10 mM sodium phosphate (pH 6.8), and, in contrast to strains that possess a functional psr, retained these characteristics after the cultures entered the stationary growth phase. Cellular lytic properties did not correlate with differences in the cellular contents of muramidase-1 or muramidase-2, with the levels of PBP 5 produced, or with the penicillin susceptibilities of the strains. However, a strong correlation was observed with the amounts of rhamnose present in the cell walls of the various strains. All of the strains examined that possessed a truncated form of psr also possessed approximately one-half of the rhamnose content present in the walls of strains that possessed a functional psr. These data suggest that psr is also involved in the regulation of the synthesis of, or covalent linkage to the cell wall peptidoglycan of, a rhamnose-rich polysaccharide. These differences in cell wall composition could be responsible for the observed phenotypic differences. However, the multiple effects of psr suggest that it is part of a global regulatory system that, perhaps independently, affects several cell surface-related 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

The effect of magnetic impurities in a two-band superconductor: A point-contact study of Mn-substituted MgB2 single crystals

We present the first results of directional point-contact measurements in Mg_{1-x}Mn_{x}B_2 single crystals, with x up to 0.015 and bulk T_c down to 13.3 K. The order parameters Delta_{sigma} and Delta_{pi} were obtained by fitting the conductance curves with the two-band Blonder-Tinkham-Klapwijk (BTK) model. Both Delta_{pi} and Delta_{sigma} decrease with the critical temperature of the junctions T_c^A, but remain clearly distinct up to the highest Mn content. Once analyzed within the Eliashberg theory, the results indicate that spin-flip scattering is dominant in the sigma band, as also confirmed by first-principle band structure calculations.Comment: 4 pages, 5 eps figures. New theoretical results added, text and some figures changed. References adde

Motivation to donate, job crafting, and organizational citizenship behavior in blood collection volunteers in non-profit organizations

This study assesses the levels of and relationships between the Motivation to donate, Job crafting propensity, and the Organizational citizenship behavior of blood collection volunteers in a non-profit association. An Italian sample of AVIS (the Italian Association of Voluntary Blood donors) blood donors (N = 1215) actively involved in organizing blood collection, were asked to complete the Italian version of the Volunteer Function Index, the Job crafting scale, and the Organizational citizenship behavior scale. The tools were verified by Confirmatory factor analysis and their relationships were explored using Structural equation modeling for hidden variables. The three constructs have overall high scores. Motivation to donate and Job crafting show a clear correlation, with the latter influencing volunteer Organizational citizenship behavior. The study highlights the need to take into consideration the Motivation to donate, Job crafting and Organizational citizenship behavior of volunteers, particularly in countries such as Italy, where blood collection is almost exclusively carried out thanks to spontaneous, altruistic, and disinterested commitment

Doubling of the bands in overdoped Bi2Sr2CaCu2O8-probable evidence for c-axis bilayer coupling

We present high resolution ARPES data of the bilayer superconductor Bi2Sr2CaCu2O8 (Bi2212) showing a clear doubling of the near EF bands. This splitting approaches zero along the (0,0)-(pi,pi) nodal line and is not observed in single layer Bi2Sr2CuO6 (Bi2201), suggesting that the splitting is due to the long sought after bilayer splitting effect. The splitting has a magnitude of approximately 75 meV near the middle of the zone, extrapolating to about 100 meV near the (pi,0) poin

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