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

Magneto-optics in pure and defective Ga_{1-x}Mn_xAs from first-principles

The magneto-optical properties of Ga$_{1-x}$Mn$_{x}$As including their most common defects were investigated with precise first--principles density-functional FLAPW calculations in order to: {\em i}) elucidate the origin of the features in the Kerr spectra in terms of the underlying electronic structure; {\em ii}) perform an accurate comparison with experiments; and {\em iii}) understand the role of the Mn concentration and occupied sites in shaping the spectra. In the substitutional case, our results show that most of the features have an interband origin and are only slightly affected by Drude--like contributions, even at low photon energies. While not strongly affected by the Mn concentration for the intermediately diluted range ($x\sim$ 10%), the Kerr factor shows a marked minimum (up to 1.5$^o$) occurring at a photon energy of $\sim$ 0.5 eV. For interstitial Mn, the calculated results bear a striking resemblance to the experimental spectra, pointing to the comparison between simulated and experimental Kerr angles as a valid tool to distinguish different defects in the diluted magnetic semiconductors framework.Comment: 10 pages including 2 figures, submitted to Phys. Rev.

Optical response of metallic and insulating VO2 calculated with the LDA approach

We calculated the optical response of metallic and insulating VO2 using the LDA approach. The band structure calculation was based in the full-potential linear-muffin-tin method. The imaginary part of the dielectric function e2(w) is related to the different optical transitions. The Drude tail in the calculation of the metallic phase corresponds to intra-band d-d transitions. The calculation in the insulating phase is characterized by the transitions to the d||* band. The low frequency features, 0.0-5.0 eV, correspond to V 3d-V 3d transitions, whereas the high frequency structures, 5.0-12 eV, are related to O 2p-V 3d transitions. The calculation helps to explain the imaginary part of the dielectric function e2(w), as well as the electron-energy-loss and reflectance spectra. The results reproduce not only the energy position and relative intensity of the features in the spectra, but also the main changes across the metal-insulator transition and the polarization dependence. The main difference is a shift of about 0.6 eV in the calculation of the insulating phase. This discrepancy arises because the LDA calculation underestimates the value of the band gap

Static and Dynamical Susceptibility of LaO1-xFxFeAs

The mechanism of superconductivity and magnetism and their possible interplay have recently been under debate in pnictides. A likely pairing mechanism includes an important role of spin fluctuations and can be expressed in terms of the magnetic susceptibility chi. The latter is therefore a key quantity in the determination of both the magnetic properties of the system in the normal state, and of the contribution of spin fluctuations to the pairing potential. A basic ingredient to obtain chi is the independent-electron susceptibility chi0. Using LaO1-xFxFeAs as a prototype material, in this report we present a detailed ab-initio study of chi0(q,omega), as a function of doping and of the internal atomic positions. The resulting static chi0(q,0) is consistent with both the observed M-point related magnetic stripe phase in the parent compound, and with the existence of incommensurate magnetic structures predicted by ab-initio calculations upon doping.Comment: 15 pages, 8 figure

Cone beam computed tomography investigation of the antral artery anastomosis in a population of Central Italy

Background: The arterial vascular supply of maxillary sinus has to be considered in all the surgical procedures where it is involved. In particular, the intraosseous anastomosis between the posterior superior alveolar artery and the infraorbital artery branches in the bony canal can be tricky to a not well aware clinician. The aim of this study is to investigate the arterial blood supply of the maxillary sinus to give clinicians the basis for a better understanding of vascular complications that can derive from surgical procedures at this level. Materials and methods: One hundred cone beam computed tomography were analysed by the Imaging software for three-dimensional images, i-Dixel 2.0. The parameters considered have been the presence (i), the calibre (ii), the dorso-ventral length (iii) and the cranio-caudal distance (iv). The data have been processed with means, standard deviations and verified by T-Student test. Results: The statistical outputs showed that the 38% of samples presented the intraosseous anastomosis. Those anastomosis resulted long in dorso-ventral way both on left (12.55 ± 4.3 mm) and right side (12.4 ± 4.3 mm). The mean cranio- -caudal distance resulted 15.71 ± 5.08 mm on the left and 14.73 ± 4.74 mm on right side. The calibre measurements resulted quite big as well: 1.68 ± 0.3 mm on the left and 1.54 ± 0.38 mm on the right. The differences between the right and left sides were found not statistically significant. Conclusions: This in vivo investigation shows how a knowledge of the maxillary sinus vascularisation is essential during the programming surgical phase in order to prevent blood complications during the operations involving this region.

Electric fields and valence band offsets at strained [111] heterojunctions

[111] ordered common atom strained layer superlattices (in particular the common anion GaSb/InSb system and the common cation InAs/InSb system) are investigated using the ab initio full potential linearized augmented plane wave (FLAPW) method. We have focused our attention on the potential line-up at the two sides of the homopolar isovalent heterojunctions considered, and in particular on its dependence on the strain conditions and on the strain induced electric fields. We propose a procedure to locate the interface plane where the band alignment could be evaluated; furthermore, we suggest that the polarization charges, due to piezoelectric effects, are approximately confined to a narrow region close to the interface and do not affect the potential discontinuity. We find that the interface contribution to the valence band offset is substantially unaffected by strain conditions, whereas the total band line-up is highly tunable, as a function of the strain conditions. Finally, we compare our results with those obtained for [001] heterojunctions.Comment: 18 pages, Latex-file, to appear in Phys.Rev.

Petals of Crocus sativus L. as a potential source of the antioxidants crocin and kaempferol.

Collaboration between Leicester School of Pharmacy - De Montfort Universit, Department of Life, Health and Environmental Sciences - University of L'Aquila, and Department of Biochemistry and Biotechnology - University of Thessaly The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.Saffron fromthe province of L'Aquila, in the Abruzzo region of Italy, is highly prized and has been awarded a formal recognition by the European Union with EU Protected Designation of Origin (PDO) status. Despite this, the saffron regions are abandoned by the younger generations because the traditional cultivation of saffron (Crocus sativus L.) is labour intensive and yields only one crop of valuable saffron stamens per year. Petals of the saffron Crocus have had additional uses in traditional medicine and may add value to the crops for local farmers. This is especially important because the plant only flowers between October andNovember, and farmers will need to make the best use of the flowers harvested in this period. Recently, the petals of C. sativus L., which are considered a wastematerial in the production of saffron spice,were identified as a potential source of natural antioxidants. The antioxidants crocin and kaempferol were purified by flash column chromatography, and identified by thin layer chromatography (TLC), HPLC–DAD, infrared (IR), and nuclear magnetic resonance (1H & 13C NMR) spectroscopy. The antioxidant activity was determined with the ABTS and DPPH tests. The antioxidant activities are mainly attributed to carotenoid and flavonoid compounds, notably glycosides of crocin and kaempferol. We found in dried petals 0.6% (w/w) and 12.6 (w/w) of crocin and kaempferol, respectively. Petals of C. sativus L. have commercial potential as a source for kaempferol and crocetin glycosides, natural compounds with antioxidant activity that are considered to be the active ingredients in saffron-based herbal medicine

Optical study of the electronic phase transition of strongly correlated YbInCu_4

Infrared, visible and near-UV reflectivity measurements are used to obtain conductivity as a function of temperature and frequency in YbInCu_4, which exhibits an isostructural phase-transition into a mixed-valent phase below T_v=42 K. In addition to a gradual loss of spectral weight with decreasing temperature extending up to 1.5 eV, a sharp resonance appears at 0.25 eV in the mixed-valent phase. This feature can be described in terms of excitations into the Kondo (Abrikosov-Suhl) resonance, and, like the sudden reduction of resistivity, provides a direct reflection of the onset of coherence in this strongly correlated electron system.Comment: 4 pages, 3 figures (to appear in Phys. Rev. B

Superconducting properties of MgB2 from first principles

The discovery of superconductivity in MgB2, with a rather high transition temperature, has triggered a large number of theoretical and experimental investigations on important issues such as, e.g., the role of gap anisotropy over the Fermi surface (multi-gap superconductivity). We report here the results obtained in this compound using the density functional theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, such as [mu]*, we obtain the transition temperature, the gaps, and the specific heat in very good agreement with experiment. Moreover, our calculations allow for a detailed study of how the phonon-mediated attraction and Coulomb repulsion act differently on [sigma] and [pi] states, thereby stabilizing the observed superconducting phase.http://www.sciencedirect.com/science/article/B6TVJ-4N20714-2/1/b96566edc28b627f83c5f7d5284e030

Density

for superconductors