Search

Optical excitation spectra of Agn and Agn@He60 (n = 2, 8) clusters are investigated in the framework of the time-dependent density functional theory (TDDFT) within the linear response regime. We have performed the ab initio calculations for two different exact exchange functionals (GGA-exact and LDA-exact). The computed spectra of Agn@He60 clusters with the GGA-exact functional accounting for exchange-correlation effects are found to be generally in a relatively good agreement with the experiment. A strategy is proposed to obtain the ground-state structures of the Agn@He60 clusters and in the initial process of the geometry optimization, the He environment is simulated with buckyballs. A redshift of the silver clusters spectra is observed in the He environment with respect to the ones of bare silver clusters. This observation is discussed and explained in terms of a contraction of the Ag-He bonding length and a consequent confinement of the s valence electrons in silver clusters. Likewise, the Mie-Gans predictions combined with our TDDFT calculations also show that the dielectric effect produced by the He matrix is considerably less important in explaining the redshifting observed in the optical spectra of Agn@He60 clusters. [ABSTRACT FROM AUTHOR]

We have performed collinear and noncollinear calculations on neutral Bi4Mn and collinear ones on ionized Bi4Mn with charges +1 and -1 to find out why theoretical calculations will not predict the magnetic state found in the experiment. We have used the density functional theory to find a fit between the theoretical prediction of the magnetic moment and the experimental value. Our calculations have consisted in a structural search of local energy minima, and the lowest energy magnetic state for each resulting isomer. The geometry optimization found three local minima whose fundamental state is the doublet spin state. These isomers could not be found in previous theoretical works, but they are higher in energy than the lowest-lying isomer by ≈1.75 eV. This magnetic state could help understand the experiment. Calculations of noncollinear magnetic states for the Bi4Mn do not lower the total magnetic moment. We conclude arguing how the three isomers with doublet state could actually be the ones measured in the experiment. [ABSTRACT FROM AUTHOR]

The ground-state properties of small silver clusters [Ag.sub.n] (2

Background: Superficial fungal infections are common. It is important to confirm the clinical diagnosis by mycological laboratory methods before initiating systemic antifungal treatment, especially as antifungal sensitivity and in vitro susceptibility may differ between different genera and species. For many years, the gold standard for diagnosis of superficial fungal infections has been direct fungal detection in the clinical specimen (microscopy) supplemented by culturing. Lately, newer molecular based methods for fungal identification have been developed. Objective: This study was initiated to focus on the current usage of mycological diagnostics for superficial fungal infections by dermatologists. It was designed to investigate whether it was necessary to differentiate between initial diagnostic tests and those used at treatment follow‐up in specific superficial fungal infections. Methods: An online questionnaire was distributed among members of the EADV mycology Task Force and other dermatologists with a special interest in mycology and nail disease. Results: The survey was distributed to 62 dermatologists of whom 38 (61%) completed the whole survey, 7 (11%) partially completed and 17 (27%) did not respond. Nearly, all respondents (82–100%) said that ideally they would use the result of direct microscopy (or histology) combined with a genus/species directed treatment of onychomycosis, dermatophytosis, Candida‐ and Malassezia‐related infections. The majority of the dermatologists used a combination of clinical assessment and direct microscopy for treatment assessment and the viability of the fungus was considered more important at this visit than when initiating the treatment. Molecular based methods were not available for all responders. Conclusion: The available diagnostic methods are heterogeneous and their usage differs between different practices as well as between countries. The survey confirmed that dermatologists find it important to make a mycological diagnosis, particularly prior to starting oral antifungal treatment in order to confirm the diagnose and target the therapy according to genus and species. [ABSTRACT FROM AUTHOR]

The strong coupling between the crystal structure and magnetic state (ferromagnetic or helical antiferromagnetic) of FeMnP0.75Si0.25 is investigated using density functional theory in combination with atomistic spin dynamics. We find many competing energy minima for drastically different ferromagnetic and noncollinear magnetic configurations. We also find that the appearance of a helical spin-spiral magnetic structure at finite temperature is strongly related to one of the crystal structures reported for this material. Shorter Fe-Fe distances are found to lead to a destabilized ferromagnetic coupling, while out-of-plane Mn-Mn exchange interactions become negative with the shortening of the interatomic distances along the c axis, implying an antiferromagnetic coupling for the nearest-neighbor Mn-Mn interactions. The impact of the local dynamical correlations is also discussed. [ABSTRACT FROM AUTHOR]

Transport properties of very thin films have been analysed using the layered potentials calculated by means of the ab initio method represented by the density functional theory (DFT) in the planar geometry for the nFe/3Cr/nFe films, where n is the number of monoatomic Fe layers, (1 ≤ n ≤ 8). We also take into consideration the values of the relaxation time and the effective mass of an electron in terms of the considered potentials. The matching conditions have been applied at the interface and the boundary conditions at the surface in order to determine, the contributions to the giant magnetoresistance (GMR) coming from the surface, interface, and inner layers. The surface roughness is introduced by means of the specularity factor Pσ defined in the spin-dependent terms responsible for the scattering of the electrons. Thus, the electron scattering at the outer surfaces depends on both spin orientations. The main result obtained in the paper is the evaluation that the surface contribution to GMR is very small in comparison with the effect of interface. [ABSTRACT FROM AUTHOR]

The transport properties of ultrathin metallic sandwich structures of Fe/Cr/Fe are studied as a function of magnetic layer thickness for the current in plane geometry (CIP). Taking into account the band structure obtained from density functional theory (DFT), we calculate basic physical properties such as Fermi energy and relaxation time for each magnetic and spacer layer. Next, using the Boltzmann formalism in its extended form, we obtain results for magnetoresistance (MR). In particular, we analyse the influence of effective mass parameterisation. [ABSTRACT FROM AUTHOR]

Most of the articles devoted to giant magnetoresistance phenomenon take into account only the thickness variation of the spacer. Within this work, we study the magnetic behavior of the trilayer system Fe/Cr/Fe (0 0 1) after changing the thickness of the magnetic layers (Fe layers) and keeping the spacer constant (Cr layers). The calculations were done at the ab initio level by means of density functional theory, solving the Kohn–Sham equations with the full-potential linearized augmented plane wave method. These results show an oscillatory behavior of magnetic moment per atom as a function of the iron monolayers number. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 [ABSTRACT FROM AUTHOR]

Electronic structure and magnetic properties of FeN/Cr3/FeN bcc(100) trilayers (N is the number of atomic layers) are studied on the basis of ab initio calculations performed within the framework of the density functional theory in the local spin density approximation, using the full-potential LAPW method in slab geometry. According to our calculations, the magnetic moment of a surface Fe layer increases monotonically from 2.45 μB for N = 1 to 2.92 μB for N = 3 and practically does not change at further increase of the Fe film thickness. However, the magnetic moment in the interface Fe layer changes nonmonotonically with the Fe film thickness increase and is close to the surface value at N = 5 and 7. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 [ABSTRACT FROM AUTHOR]

We consider the transport properties in magnetic multilayers for electronic current in the plane of the surfaces. The model is based on the effective s-band construction for the multilayer consisting of the metallic spacer and two ferromagnetic layers characterized by s-d coupling. We discuss the quasielectron spectrum in its effective mass approximation, with the perturbation taken into account by the effective potential, which also includes the interface contributions. We find the energy dispersion and the Fermi level for the effective s-band common for electrons in the whole sample. The results are equivalent in fact to those obtained within the Hood-Falicov model, but they seem to us much simpler and more transparent for their extensions and applications. [ABSTRACT FROM AUTHOR]

We have reviewed all the dermatophytoses diagnosed in Galicia during four consecutive 9-year periods 1951-86 and 1987. From 4571 patients, we isolated 3351 fungal strains belonging, in decreasing order of frequency, to the following dermatophyte species: Microsporum canis (25.5%), Trichophyton rubrum (24.6%), T. mentagrophytes (21.4%), Epidermophyton floccosum (11.8%), M. gypseum (5.2%), T. tonsurans (3.9%), T. verrucosum (3.1%), T. schoenleinii (2.5%), T. violaceum (1.2%), T. mengninii (0.3%), M. audouinii (0.2%), T. equinum (0.1%) and T. soudanense (0.1%). Tinea capitis has diminished in frequency since 1951, though there was been a slight increase since 1978; M. canis has always been the most common agent, and between 1951 and 1959 T. schoenleinii was also very frequent but is no longer found. The frequency of tinea corporis, on the other hand, has experienced a considerable increase. Its most common causal agents in the last few years have been T. mentagrophytes, M. canis and T. rubrum. Until 1977 the most common tinea cruris dermatophyte was E. floccosum, but since then it has been T. rubrum. The commonest tinea pedis dermatophytes have been T. rubrum and T. mentagrophytes. Tinea unguium and tinea barbae have been the most frequent dermatophytoses, and their commonest causal agents T. rubrum and T. mentagrophytes respectively. We have documented the distribution of the various causal agents by location of the lesions, age and source of the patients (private or National Health Service patients), and we have compared the results with those obtained in other regions of Spain. [ABSTRACT FROM AUTHOR]