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

Role of Dirac cones in magnetotransport properties of REFeAsO (RE=rare earth) oxypnictides

In this work we study the effect of the rare earth element in iron oxypnictides of composition REFeAsO (RE=rare earth). On one hand we carry out Density Functional Theory calculations of the band structure, which evidence the multiband character of these compounds and the presence of Dirac cones along the Y-{\Gamma} and Z-R directions of the reciprocal space. On the other hand, we explore transport behavior by means of resistivity, Hall resistance and magnetoresistance measurements, which confirm the dominant role of Dirac cones. By combining our theoretical and experimental approaches, we extract information on effective masses, scattering rates and Fermi velocities for different rare earth elements.Comment: 13 pages, 5 figures accepted for publication on European Journal of Physics

Confronto SEM-FEM per un problema di dinamica strutturale

In questo rapporto si è voluto affrontare un problema classico di ingegneria civile, quello di una trave semplicemente appoggiata sollecitata da una forza impulsiva di mezzeria. Il problema in esame, ben noto dal punto di vista sia sperimentale che teorico è stato utilizzato per verificare l’applicabilità delle metodologie ad elementi spettrali, alla risoluzione di un problema di semplice dinamica strutturale. La metodologia SEM (Spectral Element Method) è stata implementata dal gruppo di Meccanica dei Solidi e delle Strutture nella famiglia di codici ELSE, finora queste metodologie sono state impiegate in ambito strutturale, per la risoluzione di problemi statici, e di dinamica transiente “veloce” legata cioè alla propagazione di onde elastiche nelle strutture. I fenomeni dinamici in questo caso sono più lenti, interessano frequenze inferiori, e vengono genericamente definiti come problemi di dinamica strutturale. I risultati ottenibili con la metodologia spettrale saranno confrontati con quelli ottenibili con una specifica metodologia ad elementi finiti, implementata nel codice commerciale ANSYS, di provata affidabilità

Direct evaluation of the isotope effect within the framework of density functional theory for superconductors

Within recent developments of density functional theory, its numerical implementation and of the superconducting density functional theory is nowadays possible to predict the superconducting critical temperature, Tc, with sufficient accuracy to anticipate the experimental verification. In this paper we present an analytical derivation of the isotope coefficient within the superconducting density functional theory. We calculate the partial derivative of Tc with respect to atomic masses. We verified the final expression by means of numerical calculations of isotope coefficient in monatomic superconductors (Pb) as well as polyatomic superconductors (CaC6). The results confirm the validity of the analytical derivation with respect to the finite difference methods, with considerable improvement in terms of computational time and calculation accuracy. Once the critical temperature is calculated (at the reference mass(es)), various isotope exponents can be simply obtained in the same run. In addition, we provide the expression of interesting quantities like partial derivatives of the deformation potential, phonon frequencies and eigenvectors with respect to atomic masses, which can be useful for other derivations and applications

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

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