First-principles calculations of the electrical properties of LaAlO3 and its interface with Si

LaAlO3 is one of the potential candidates to replace SiO2 as a high permittivity dielectric for future generations of metal-oxide-semiconductor field effect transistors. Using first-principles plane-wave calculations within density functional theory, its bulk and surface electronic properties and the relative stability of cubic c-LaAlO3(001)/Si(001) interfaces are investigated. In agreement with experiment, our study shows that the dielectric constant of crystalline LaAlO3 (similar to 30) is comparable to that of hexagonal La2O3. To accurately calculate the c-LaAlO3(001) surface energy, several ways of eliminating the surface dipole moment of the polar surface are presented, with the transfer of an oxygen anion from one boundary surface to the other being identified as the energetically most favorable mechanism. We have found that lanthanum-terminated c-LaAlO3(001)/Si(001) interfaces are in general more stable than aluminum-terminated interfaces for both the oxidized and nonoxidized Si(001) surfaces. We have also identified a significant reduction of the c-LaAlO3(001)/Si(001) valence band offset due to the creation of interface dipoles for O-rich interfaces. Analysis of the density of interface states shows that La-Si bonds at the c-LaAlO3(001)/Si(001) interface do not create interface states in the silicon band gap, in contrast to Hf-Si bonds in m-HfO2(001)/Si(001) interfaces studied previously.722

Segregation trends of the metal alloys Mo-Re and Mo-Pt on HfO2: A first-principles study

Using first-principles calculations, we compared the segregation trends at the surface of metal alloys with those at an interface with HfO2. The choice of this oxide was motivated by its significance as a potential replacement for SiO2 in advanced transistors. We considered Mo-Re and Mo-Pt alloys as typical examples of disordered and ordered alloys, respectively. The segregation to the surface/interface was analyzed in terms of metal and oxygen adsorption energies. It is shown that chemical bonding at the metal/oxide interface strongly influences segregation both in Mo-Re and Mo-Pt alloys. In particular, bonding with oxygen atoms at the oxide/Mo-Re alloy interface depletes the Re content of the interfacial layer. In the case of Mo-Pt on HfO2 an oxygen-rich interface promotes the formation of one monolayer (but not two monolayers) of Mo separating PtMox from HfO2, while a stoichiometric interface favors an abrupt PtMox/HfO2 interface. This study also shows that the presence of Mo in the alloy stabilizes Pt which can potentially decrease the tendency of Pt to diffuse into the oxide matrix. The individual constituents of these intermetallic compounds exhibit high vacuum work functions, and therefore these alloys are also likely to have sufficiently high work functions to be considered as promising candidates for p-type gate electrodes in future generations of transistors. (c) 2006 American Institute of Physics.100

Mitochondrial haplogroup H1 is protective for ischemic stroke in Portuguese patient

BACKGROUND: The genetic contribution to stroke is well established but it has proven difficult to identify the genes and the disease-associated alleles mediating this effect, possibly because only nuclear genes have been intensely investigated so far. Mitochondrial DNA (mtDNA) has been implicated in several disorders having stroke as one of its clinical manifestations. The aim of this case-control study was to assess the contribution of mtDNA polymorphisms and haplogroups to ischemic stroke risk. METHODS: We genotyped 19 mtDNA single nucleotide polymorphisms (SNPs) defining the major European haplogroups in 534 ischemic stroke patients and 499 controls collected in Portugal, and tested their allelic and haplogroup association with ischemic stroke risk. RESULTS: Haplogroup H1 was found to be significantly less frequent in stroke patients than in controls (OR = 0.61, 95% CI = 0.45-0.83, p = 0.001), when comparing each clade against all other haplogroups pooled together. Conversely, the pre-HV/HV and U mtDNA lineages emerge as potential genetic factors conferring risk for stroke (OR = 3.14, 95% CI = 1.41-7.01, p = 0.003, and OR = 2.87, 95% CI = 1.13-7.28, p = 0.021, respectively). SNPs m.3010G>A, m.7028C>T and m.11719G>A strongly influence ischemic stroke risk, their allelic state in haplogroup H1 corroborating its protective effect. CONCLUSION: Our data suggests that mitochondrial haplogroup H1 has an impact on ischemic stroke risk in a Portuguese sample

AIDS in adults 50 years of age and over: characteristics, trends and spatial distribution of the risk

OBJECTIVE: to analyze the sociodemographic characteristics, epidemic trend and spatial distribution of the risk of AIDS in adults 50 years of age and over.METHOD: population-based, ecological study, that used secondary data from the Notifiable Disease Information System (Sinan/AIDS) of Paraíba state from the period January 2000 to December 2010.RESULTS: during the study period, 307 cases of AIDS were reported among people 50 years of age or over. There was a predominance of males (205/66, 8%), mixed race, and low education levels. The municipalities with populations above 100 thousand inhabitants reported 58.5% of the cases. There was a progressive increase in cases among women; an increasing trend in the incidence (positive linear correlation); and an advance in the geographical spread of the disease, with expansion to the coastal region and to the interior of the state, reaching municipalities with populations below 30 thousand inhabitants. In some locations the risk of disease was 100 times greater than the relative risk for the state.CONCLUSION: aging, with the feminization and interiorization of the epidemic in adults 50 years of age and over, confirms the need for the induction of affirmative policies targeted toward this age group

Estimating cardiovascular risk in patients with type 2 diabetes: a national multicenter study in Brazil

<p>Abstract</p> <p>According to Brazilian National Data Survey diabetes is the fifth cause for hospitalization and is one of the ten major causes of mortality in this country.</p> <p>Aims</p> <p>to stratify the estimated cardiovascular risk (eCVR) in a population of type 2 diabetics (T2DM) according to the Framingham prediction equations as well as to determine the association between eCVR with metabolic and clinical control of the disease.</p> <p>Methods</p> <p>From 2000 to 2001 a cross-sectional multicenter study was conducted in 13 public out-patients diabetes/endocrinology clinics from 8 Brazilian cities. The 10-year risk of developing coronary heart disease (CHD) was estimated by the prediction equations described by Wilson et al (Circulation 1998). LDL equations were preferably used; when patients missed LDL data we used total cholesterol equations instead.</p> <p>Results</p> <p>Data from 1382 patients (59.0% female) were analyzed. Median and inter-quartile range (IQ) of age and duration of diabetes were 57.4 (51-65) and 8.8 (3-13) years, respectively without differences according to the gender. Forty-two percent of these patients were overweight and 35.4% were obese (the prevalence of higher BMI and obesity in this T2DM group was significantly higher in women than in men; p < 0.001). The overall estimated eCVR in T2DM patients was 21.4 (13.5-31.3). The eCVR was high (> 20%) in 738 (53.4%), intermediate in 202 (14.6%) and low in 442 (32%) patients. Men [25.1(15.4-37.3)] showed a higher eCVR than women [18.8 (12.4-27.9) p < 0.001]. The most common risk factor was high LDL-cholesterol (80.8%), most frequently found in women than in men (p = 0.01). The median of risk factors present was three (2-4) without gender differences. Overall we observed that 60 (4.3%) of our patients had none, 154(11.1%) one, 310 (22.4%) two, 385 (27.9%) three, 300 (21.7%) four, 149 (10.5%) five and six, (2%) six risk factors. A higher eCVR was noted in overweight or obese patients (p = 0.01 for both groups). No association was found between eCVR with age or a specific type of diabetes treatment. A correlation was found between eCVR and duration of diabetes (p < 0.001), BMI (p < 0.001), creatinine (p < 0.001) and triglycerides levels (p < 0.001) but it was not found with HbA1c, fasting blood glucose and post-prandial glucose. A higher eCVR was observed in patients with retinopathy (p < 0.001) and a tendency in patients with microalbuminuria (p = 0.06). Conclusion: our study showed that in this group of Brazilian T2DM the eCVR was correlated with the lipid profile and it was higher in patients with microvascular chronic complications. No correlation was found with glycemic control parameters. These data could explain the failure of intensive glycemic control programs aiming to reduce cardiovascular events observed in some studies.</p

Complexes of Iron(II) with silylated pentalene ligands; building blocks for homo- and heterobimetallics

A range of iron(II) complexes incorporating the silylated pentalene ligands (Pn†H = 1,4-{SiiPr3}2C8H5 and Pn† = 1,4-{SiiPr3}2C8H4) have been investigated as model molecules/building blocks for metallocene-based polymers. Six complexes have been synthesised and extensively characterised by a range of techniques, including by cyclic voltammetry and X-ray diffraction studies. Amongst these compounds are the homobimetallic [Cp∗Fe]2(μ-Pn†) which is a fused analogue of biferrocene, and the 3d/4s heterobimetallic [Cp∗Fe(η5-Pn†)][K] which forms an organometallic polymer in the solid state. DFT calculations on model mono-Fe(η5-Pn) compounds reveal the charge densities on the uncoordinated carbon atoms of the pentalene ligand, and hence the potential for incorporating these units into heteronuclear bimetallic complexes is assessed

First Report of 13 Species of Culicoides (Diptera: Ceratopogonidae) in Mainland Portugal and Azores by Morphological and Molecular Characterization

The genus Culicoides (Diptera: Ceratopogonidae) contains important vectors of animal and human diseases, including bluetongue, African horse sickness and filariosis. A major outbreak of bluetongue occurred in mainland Portugal in 2004, forty eight years after the last recorded case. A national Entomological Surveillance Plan was initiated in mainland Portugal, Azores and the Madeira archipelagos in 2005 in order to better understand the disease and facilitate policy decisions. During the survey, the most prevalent Culicoides species in mainland Portugal was C. imicola (75.3%) and species belonging to the Obsoletus group (6.5%). The latter were the most prevalent in Azores archipelago, accounting for 96.7% of the total species identified. The Obsoletus group was further characterized by multiplex Polymerase Chain Reaction to species level showing that only two species of this group were present: C. obsoletus sensu strictu (69.6%) and C. scoticus (30.4%). Nine species of Culicoides were detected for the first time in mainland Portugal: C. alazanicus, C. bahrainensis, C. deltus, C. lupicaris, C. picturatus, C. santonicus, C. semimaculatus, C. simulator and C. subfagineus. In the Azores, C. newsteadi and C. circumscriptus were identified for the first time from some islands, and bluetongue vectors belonging to the Obsoletus group (C. obsoletus and C. scoticus) were found to be widespread

Kinetics of biodegradation of diethylketone by Arthrobacter viscosus

The performance of an Arthrobacter viscosus culture to remove diethylketone from aqueous solutions was evaluated. The effect of initial concentration of diethylketone on the growth of the bacteria was evaluated for the range of concentration between 0 and 4.8 g/l, aiming to evaluate a possible toxicological effect. The maximum specific growth rate achieved is 0.221 h-1 at 1.6 g/l of initial diethylketone concentration, suggesting that for higher concentrations an inhibitory effect on the growth occurs. The removal percentages obtained were approximately 88%, for all the initial concentrations tested. The kinetic parameters were estimated using four growth kinetic models for biodegradation of organic compounds available in the literature. The experimental data found is well fitted by the Haldane model (R2 = 1) as compared to Monod model (R2 = 0.99), Powell (R2 = 0.82) and Loung model (R2 = 0.95). The biodegradation of diethylketone using concentrated biomass was studied for an initial diethylketone concentration ranging from 0.8–3.9 g/l in a batch with recirculation mode of operation. The biodegradation rate found followed the pseudo-second order kinetics and the resulting kinetic parameters are reported. The removal percentages obtained were approximately 100%, for all the initial concentrations tested, suggesting that the increment on the biomass concentration allows better results in terms of removal of diethylketone. This study showed that these bacteria are very effective for the removal of diethylketone from aqueous solutions.The authors would like to gratefully acknowledge the financial support of this project by the Fundacao para a Ciencia e Tecnologia (FCT), Ministerio da Ciencia e Tecnologia, Portugal and Fundo Social Europeu (FSE). Cristina Quintelas thanks FCT for a Post-Doc grant

Defining the importance of landscape metrics for large branchiopod biodiversity and conservation: the case of the Iberian Peninsula and Balearic Islands

The deficiency in the distributional data of invertebrate taxa is one of the major impediments acting on the bias towards the low awareness of its conservation status. The present study sets a basic framework to understand the large branchiopods distribution in the Iberian Peninsula and Balearic Islands. Since the extensive surveys performed in the late 1980s, no more studies existed updating the information for the whole studied area. The present study fills the gap, gathering together all available information on large branchiopods distribution since 1995, and analysing the effect of human population density and several landscape characteristics on their distribution, taking into consideration different spatial scales (100 m, 1 km and 10 km). In overall, 28 large branchiopod taxa (17 anostracans, 7 notostracans and 4 spinicaudatans) are known to occur in the area. Approximately 30% of the sites hosted multiple species, with a maximum of 6 species. Significant positive co-occurring species pairs were found clustered together, forming 4 different associations of large branchiopod species. In general, species clustered in the same group showed similar responses to analysed landscape characteristics, usually showing a better fit at higher spatial scales.Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnologico-CNPq [401045/2014-5]Spanish Ministry of Education, Culture and Sport [FPU014/06783]info:eu-repo/semantics/publishedVersio