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

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

Influence of Different Evolutive Forces on GDF5 Gene Variability

The GDF5 gene is involved in the development of skeletal elements, synovial joint formation, tendons, ligaments, and cartilage. Several polymorphisms are present within the gene, and two of them, rs143384 and 143383, were reported to be correlated with osteoarticular disease or muscle flexibility. The aim of this research is to verify if the worldwide distribution of the rs143384 polymorphism among human populations was shaped by selective pressure, or if it was the result of random genetic drift events. Ninety-four individuals of both the male and female sexes, 18–28 years old, from Sardinia were analyzed. We observed the following genotype frequencies: 28.72% of AA homozygotes, 13.83% of GG homozygotes, and 57.45% of AG heterozygotes. The allele frequencies were 0.574 for allele A and 0.426 for allele G. The relationships between the populations were verified via Multidimensional Scaling (MDS). Our data show (i) a clear heterogeneity within the African populations; (ii) a strong differentiation between the African populations and the other populations; and that (iii) the Sardinian population is placed within the European cluster. To reveal possible traces of selective pressure, the Population Branch Statistic (PBS) was calculated; both the rs143384 and 143383 SNPs have low PBS values, suggesting that there are no signals of selective pressure in those areas of the gene

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

The spectral element method as an effective tool for solving large scale dynamic soil-structure interaction problems

The spectral element method (SEM) is a powerful numerical technique naturally suited for wave propagation and dynamic soil-structure interaction (DSSI) analyses. A class of SEM has been widely used in the seismological field (local or global seismology) thanks to its capability of providing high accuracy and allowing the implementation of optimized parallel algorithms. We illustrate inthis contribution how the SEM can be effectively used also for the numerical analysis of DSSI problems, with reference to the 3D seismic response of a railway viaduct in Italy. This numerical analysis includes the combined effect of: a) strong lateral variations of soil properties; b) topographic amplification; c) DSSI; d) spatial variation of earthquake ground motion in the structural response. Some hints on the work in progress to effectively handle nonlinear problems with SEM are also given

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

Analysing the drivers of itemised tourism expenditure from the UK using survey data

The aim of this study is to analyse factors influencing the expenditure of British travellers on different items of consumption. Original data were collected using a questionnaire. The total sample size is 1361. Differences are observed on the relevance of the explanatory variables for each categories of expenditure and on the magnitude of their effects. Length of stay is the only driver which is significant across all categories. Its effect is negative. Income which has a positive effect, is the second most important determinant. Travellers who stay at hotels spend significantly more on each category. Those who travel to visit friends and relatives (VFR) spend significantly less. Travellers interested in gastronomy and natural attractions are amongst the higher spenders

A Microeconomics Analysis of the Per Diem Expenditure of British Travellers

The aim of this paper is to analyse factors that affect expenditure patterns of British travellers. It is the first study which focuses solely on this market. Using an original questionnaire, data are collected and a sample of 1178 is retained. To obtain robust estimates, the data are analysed using quantile regression technique. The study shows that income length of stay, employment status and types of accommodation used are important factors affecting per diem expenditure. The study contributes to the literature by investigating an additional dimension of demand determinant by analysing the effect of variables related to the home country. Transfer cost in the UK is found to be significant in determining total tourism expenditure abroad. © 202