Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties

We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional scheme applied to the perovskite family LaMO3 (M=Sc-Cu) and discuss the role of the mixing parameter alpha (which determines the fraction of exact Hartree-Fock exchange included in the density functional theory (DFT) exchange-correlation functional) on the structural, electronic, and magnetic properties. The physical complexity of this class of compounds, manifested by the largely varying electronic characters (band/Mott-Hubbard/charge-transfer insulators and metals), magnetic orderings, structural distortions (cooperative Jahn-Teller like instabilities), as well as by the strong competition between localization/delocalization effects associated with the gradual filling of the t_2g and e_g orbitals, symbolize a critical and challenging case for theory. Our results indicates that HSE is able to provide a consistent picture of the complex physical scenario encountered across the LaMO3 series and significantly improve the standard DFT description. The only exceptions are the correlated paramagnetic metals LaNiO3 and LaCuO3, which are found to be treated better within DFT. By fitting the ground state properties with respect to alpha we have constructed a set of 'optimum' values of alpha from LaScO3 to LaCuO3: it is found that the 'optimum' mixing parameter decreases with increasing filling of the d manifold (LaScO3: 0.25; LaTiO3 & LaVO3: 0.10-0.15; LaCrO3, LaMnO3, and LaFeO3: 0.15; LaCoO3: 0.05; LaNiO3 & LaCuO3: 0). This trend can be nicely correlated with the modulation of the screening and dielectric properties across the LaMO3 series, thus providing a physical justification to the empirical fitting procedure.Comment: 32 pages, 29 figure

Structural and vibrational properties of two-dimensional MnxOy\rm Mn_xO_y nanolayers on Pd(100)

Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the multitude of phases experimentally observed we focus our attention on four structures which can be classified into two distinct regimes, characterized by different building blocks. Two oxygen-rich phases are described in terms of MnO(111)-like O-Mn-O trilayers, whereas the other two have a lower oxygen content and are based on a MnO(100)-like monolayer structure. The excellent agreement between calculated and experimental scanning tunneling microscopy images and vibrational electron energy loss spectra allows for a detailed atomic description of the explored models.Comment: 14 pages, 11 figure

Bifurcations of discrete breathers in a diatomic Fermi-Pasta-Ulam chain

Discrete breathers are time-periodic, spatially localized solutions of the equations of motion for a system of classical degrees of freedom interacting on a lattice. Such solutions are investigated for a diatomic Fermi-Pasta-Ulam chain, i. e., a chain of alternate heavy and light masses coupled by anharmonic forces. For hard interaction potentials, discrete breathers in this model are known to exist either as ``optic breathers'' with frequencies above the optic band, or as ``acoustic breathers'' with frequencies in the gap between the acoustic and the optic band. In this paper, bifurcations between different types of discrete breathers are found numerically, with the mass ratio m and the breather frequency omega as bifurcation parameters. We identify a period tripling bifurcation around optic breathers, which leads to new breather solutions with frequencies in the gap, and a second local bifurcation around acoustic breathers. These results provide new breather solutions of the FPU system which interpolate between the classical acoustic and optic modes. The two bifurcation lines originate from a particular ``corner'' in parameter space (omega,m). As parameters lie near this corner, we prove by means of a center manifold reduction that small amplitude solutions can be described by a four-dimensional reversible map. This allows us to derive formally a continuum limit differential equation which characterizes at leading order the numerically observed bifurcations.Comment: 30 pages, 10 figure

Propagação de mirtilo do tipo Rabbiteye por estaquia e alporquia.

bitstream/item/30368/1/boletim-50.pd

Three-Dimensional Electronic Structure of type-II Weyl Semimetal WTe2_2

By combining bulk sensitive soft-X-ray angular-resolved photoemission spectroscopy and accurate first-principles calculations we explored the bulk electronic properties of WTe$_2$, a candidate type-II Weyl semimetal featuring a large non-saturating magnetoresistance. Despite the layered geometry suggesting a two-dimensional electronic structure, we find a three-dimensional electronic dispersion. We report an evident band dispersion in the reciprocal direction perpendicular to the layers, implying that electrons can also travel coherently when crossing from one layer to the other. The measured Fermi surface is characterized by two well-separated electron and hole pockets at either side of the $\Gamma$ point, differently from previous more surface sensitive ARPES experiments that additionally found a significant quasiparticle weight at the zone center. Moreover, we observe a significant sensitivity of the bulk electronic structure of WTe$_2$ around the Fermi level to electronic correlations and renormalizations due to self-energy effects, previously neglected in first-principles descriptions

Renyi Entropy of the XY Spin Chain

We consider the one-dimensional XY quantum spin chain in a transverse magnetic field. We are interested in the Renyi entropy of a block of L neighboring spins at zero temperature on an infinite lattice. The Renyi entropy is essentially the trace of some power $\alpha$ of the density matrix of the block. We calculate the asymptotic for $L \to \infty$ analytically in terms of Klein's elliptic $\lambda$ - function. We study the limiting entropy as a function of its parameter $\alpha$. We show that up to the trivial addition terms and multiplicative factors, and after a proper re-scaling, the Renyi entropy is an automorphic function with respect to a certain subgroup of the modular group; moreover, the subgroup depends on whether the magnetic field is above or below its critical value. Using this fact, we derive the transformation properties of the Renyi entropy under the map $\alpha \to \alpha^{-1}$ and show that the entropy becomes an elementary function of the magnetic field and the anisotropy when $\alpha$ is a integer power of 2, this includes the purity $tr \rho^2$. We also analyze the behavior of the entropy as $\alpha \to 0$ and $\infty$ and at the critical magnetic field and in the isotropic limit [XX model].Comment: 28 Pages, 1 Figur

Actinomycosis of the Tongue: A Case Report and Review of Literature

Background: Actinomycosis of the tongue is an uncommon, suppurative infection of lingual mucosa, caused by actinomyces. The clinical diagnosis may present serious difficulties because of its ability to mimic other lesions, including both benign and malignant neoplasms. Methods: Here, we describe the case of a 52-years-old patient affected by an asymptomatic, tumor-like tongue swelling, then diagnosed as actinomycosis. A review of tongue localization of actinomycosis is also reported, with emphasis on clinical findings and therapy. Results and Conclusion: Early diagnosis and treatment, with pus drainage and systemic antibiotic therapy, are pivotal to avoid severe and life-threatening complications

Multi-Analytical approach reveals potential microbial indicators in soil for sugarcane model systems.

This study focused on the effects of organic and inorganic amendments and straw retention on the microbial biomass (MB) and taxonomic groups of bacteria in sugarcane-cultivated soils in a greenhouse mesocosm experiment monitored for gas emissions and chemical factors. The experiment consisted of combinations of synthetic nitrogen (N), vinasse (V; a liquid waste from ethanol production), and sugarcane-straw blankets. Increases in CO2-C and N2O-N emissions were identified shortly after the addition of both N and V to the soils, thus increasing MB nitrogen (MB-N) and decreasing MB carbon (MB-C) in the N+V- amended soils and altering soil chemical factors that were correlated with the MB. Across 57 soil metagenomic datasets, Actinobacteria (31.5%), Planctomycetes (12.3%), Deltaproteobacteria (12.3%), Alphaproteobacteria (12.0%) and Betaproteobacteria (11.1%) were the most dominant bacterial groups during the experiment. Differences in relative abun- dance of metagenomic sequences were mainly revealed for Acidobacteria, Actinobacteria, Gammaproteobacteria and Verrucomicrobia with regard to N+V fertilization and straw re- tention. Differential abundances in bacterial groups were confirmed using 16S rRNA gene- targeted phylum-specific primers for real-time PCR analysis in all soil samples, whose re- sults were in accordance with sequence data, except for Gammaproteobacteria. Actino- bacteria were more responsive to straw retention with Rubrobacterales, Bifidobacteriales and Actinomycetales related to the chemical factors of N+V-amended soils. Acidobacteria subgroup 7 and Opitutae, a verrucomicrobial class, were related to the chemical factors of soils without straw retention as a surface blanket. Taken together, the results showed that MB-C and MB-N responded to changes in soil chemical factors and CO2-C and N2O-N emissions, especially for N+V-amended soils. The results also indicated that several taxo- nomic groups of bacteria, such as Acidobacteria, Actinobacteria and Verrucomicrobia, and Competing Interests: The authors have declared that no competing interests exist. their subgroups acted as early-warning indicators of N+V amendments and straw retention in sugarcane-cultivated soils, which can alter the soil chemical factors

Eventos zoonóticos priorizados en salud pública: notificación, prevención y control en el ámbito de atención de un consultorio veterinario

En la actualidad existen más de 200 zoonosis que representan una amenaza para la salud humana y el bienestar animal. Este escenario y la multiplicidad de factores que contribuyen a la prevalencia e incidencia de estas enfermedades ponen de manifiesto la necesidad de priorizarlas y vigilarlas dentro de las acciones de Salud Pública. La vigilancia es una de las tareas fundamentales de la epidemiología, ésta se realiza a partir de diferentes estrategias y cuenta con un vasto marco normativo. En la provincia estas actividades están a cargo de la Dirección de Jurisdicción de Epidemiología del Ministerio de Salud. El médico veterinario dentro de su consultorio cumple un importante rol en esta estrategia, dado que ante el diagnostico de un evento de notificación obligatoria, además de realizar lo concerniente a la atención del paciente debe notificar el evento contribuyendo así con información para elaborar políticas públicas de prevención y control