Electronic structure investigation of the cubic inverse perovskite Sc3AlN

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1, and Al L2,3 emission spectra are compared with calculated spectra using first principle density-functional theory including dipole transition matrix elements. The main Sc 3d - N 2p and Sc 3d - Al 3p chemical bond regions are identified at -4 eV and -1.4 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states in the Al L2,3 emission from Sc3AlN in comparison to pure Al metal is found, which reflects the Sc 3d - Al 3p hybridization observed in the Al L1 emission. The differences between the electronic structure of Sc3AlN, ScN, and Sc metal are discussed in relation to the change of the conductivity and elastic properties.Comment: 11 pages, 5 picture

Managing the supercell approximation for charged defects in semiconductors: finite size scaling, charge correction factors, the bandgap problem and the ab initio dielectric constant

The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic in the supercell size, and b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but re-aligning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in less than about 200 atom supercells with no corrections, continuing to consider levels into the theoretical conduction band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.Comment: 11 pages, 3 figures (6 figure files). Accepted for Phys Rev

Expression of CD226 is associated to but not required for NK cell education

AbstractDNAX accessory molecule-1 (DNAM-1, also known as CD226) is an activating receptor expressed on subsets of natural killer (NK) and T cells, interacts with its ligands CD155 or CD112, and has co-varied expression with inhibitory receptors. Since inhibitory receptors control NK-cell activation and are necessary for MHC-I-dependent education, we investigated whether DNAM-1 expression is also involved in NK-cell education. Here we show an MHC-I-dependent correlation between DNAM-1 expression and NK-cell education, and an association between DNAM-1 and NKG2A that occurs even in MHC class I deficient mice. DNAM-1 is expressed early during NK-cell development, precedes the expression of MHC-I-specific inhibitory receptors, and is modulated in an education-dependent fashion. Cd226−/− mice have missing self-responses and NK cells with a normal receptor repertoire. We propose a model in which NK-cell education prevents or delays downregulation of DNAM-1. This molecule endows educated NK cells with enhanced effector functions but is dispensable for education.</jats:p

Gastrointestinal helminths in calves and cows in an organic milk production system

The main aim of this study was to determine the distribution of populations of gastrointestinal helminths in lactating crossbred cows and calves during the grazing season in an organic milk production system. In addition, the potential importance of the peripartum in relation to the parasite load was examined. Between January 2007 and December 2008, parasitological fecal examinations were performed on cattle belonging to the Integrated Animal Production Program of Embrapa Agrobiology. The cows' parasite load remained low during the study period, and there were no statistical differences (p > 0.05) in comparisons between the seasons. The average egg count showed a positive correlation (0.80) with the peripartum, such that egg elimination per gram (p < 0.05) was higher during the week of labor than during the pre and postpartum periods. Calves showed low parasite loads, with significantly higher egg elimination (p < 0.05) during the winter. The study indicated that infection with gastrointestinal helminths was not a limiting factor for milk production in the organic system. Specifically, it was concluded that the nematode load can be maintained at moderate levels throughout the production system, even in the absence of anthelmintic treatment

Growth and characteristics of type-II InAs/GaSb superlattice-based detectors

We report on growth and device performance of infrared photodetectors based on type II InAs/Ga(In)Sb strain layer superlattices (SLs) using the complementary barrier infrared detector (CBIRD) design. The unipolar barriers on either side of the absorber in the CBIRD design in combination with the type-II InAs/GaSb superlattice material system are expected to outperform traditional III-V LWIR imaging technologies and offer significant advantages over the conventional II-VI material based FPAs. The innovative design of CBIRDS, low defect density material growth, and robust fabrication processes have resulted in the development of high performance long wave infrared (LWIR) focal plane arrays at JPL

Bonding mechanism in the nitrides Ti2AlN and TiN: an experimental and theoretical investigation

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra using ab initio density-functional theory including dipole transition matrix elements. Three different types of bond regions are identified; a relatively weak Ti 3d - Al 3p bonding between -1 and -2 eV below the Fermi level, and Ti 3d - N 2p and Ti 3d - N 2s bonding which are deeper in energy observed at -4.8 eV and -15 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states of Al L2,3 emission from Ti2AlN in comparison to pure Al metal is found, which reflects the Ti 3d - Al 3p hybridization observed in the Al L1 emission. The differences between the electronic and crystal structures of Ti2AlN and TiN are discussed in relation to the intercalated Al layers of the former compound and the change of the materials properties in comparison to the isostructural carbides.Comment: 18 pages, 7 figures; http://link.aps.org/doi/10.1103/PhysRevB.76.19512

Some Restrictions Abroad Affecting Corporations

A neutron detector concept based on solid layers of boron carbide enriched in 1 B has been in development for the last few years as an alternative for He-3 by collaboration between the ILL, ESS and Linkoping University. This Multi-Grid detector uses layers of aluminum substrates coated with (B4C)-B-10 on both sides that are traversed by the incoming neutrons. Detection is achieved using a gas counter readout principle. By segmenting the substrate and using multiple anode wires, the detector is made inherently position sensitive. This development is aimed primarily at neutron scattering instruments with large detector areas, such as time-of-flight chopper spectrometers. The most recent prototype has been built to be interchangeable with the He-3 detectors of IN6 at ILL. The 1 B detector has an active area of 32 x 48 cm(2). It was installed at the IN6 instrument and operated for several weeks, collecting data in parallel with the regularly scheduled experiments, thus providing the first side-by-side comparison with the conventional He-3 detectors. Results include an efficiency comparison, assessment of the in-detector scattering contribution, sensitivity to gamma-rays and the signal-to-noise ratio in time-of-flight spectra. The good expected performance has been confirmed with the exception of an unexpected background count rate. This has been identified as natural alpha activity in aluminum. New convertor substrates are under study to eliminate this source of background

Environmental improvements of the 2012 revision of the Gothenburg Protocol

In May 2012, Parties to the Convention on Long-range Transboundary Air Pollution have reached agreement on a revision of its Gothenburg multi-pollutant/multi-effect protocol. Inter alia, the revised protocol includes quantitative emission reduction commitments for the year 2020. This report estimates the improvements for human health and ecosystems protection that can be expected from the committed emission reductions in 2020

The contribution of non-CO2 greenhouse gas mitigation to achieving long-term temperature goals

In the latest (fifth) assessment from the Intergovernmental Panel on Climate Change (IPCC) non-CO2 emssions accounted for 28% of total GHG emissions in 2010, when measured on the basis of their global warming potential (relative to CO2) over a 100-year and nitrous oxide (N2O) accounting for about half of all non-CO2 GHGs. With population and incomes increasing, especially in emerging economies, these emissions could grow significantly in the future. Other major sources of non-CO2 GHGs are fugitive CH4 from the extraction and distribution of fossil fuels, N2O from industrial production of nitric and adipic acid, as well as fluorinated gases (F-gases) from a range of industrial manufacturing and product uses. This paper analyses the emissions and cost impacts of mitigation of non-CO2 greenhouse gases (GHGs) at a global level, in scenarios which are focused on meeting a range of long-term temperature goals (LTTGs). The paper demonstrates how an integrated assessment model (TIAM-Grantham) representing CO2 emissions (and their mitigation) from the fossil fuel combustion and industrial sectors is coupled with a model covering non-CO2 emissions (GAINS) in order to provide a complete picture of GHG emissions in a reference scenario in which there is no mitigation of either CO2 or non-CO2 gases, as well as in scenarios in which both CO2 and non-CO2 gases are mitigated in order to achieve different LTTGs

The Extension of the RAINS Model to Greenhouse Gases

Many of the traditional air pollutants and greenhouse gases have common sources, offering a cost-effective potential for simultaneous improvements for both traditional air pollution problems as well as climate change. A methodology has been developed to extend the RAINS integrated assessment model to explore synergies and trade-offs between the control of greenhouse gases and air pollution. With this extension, the RAINS model allows now the assessment of emission control costs for the six greenhouse gases covered under the Kyoto Protocol (CO2, CH4, N2O and the three F-gases) together with the emissions of air pollutants SO2, NOX, VOC, NH3 AND PM. In the first phase of the study, emissions, costs and control potentials for the six greenhouse gases covered in the Kyoto Protocol have been estimated and implemented in the RAINS model. Emission estimates are based on methodologies and emission factors proposed by the IPCC emission reporting guidelines. The large number of control options for greenhouse gases have been grouped into approximately 150 packages of measures and implemented in the RAINS model for the European countries. These control options span a wide range of cost-effectiveness. There a re certain advanced technical measures with moderate costs, and certain measures exist for which the economic assessment suggests even negative costs, if major side impacts (cost savings) are calculated. Illustrative example calculations clearly demonstrate that conclusions on the cost-effectiveness of emission reduction strategies are crucially depending on the boundaries of the analysis. The net cost of greenhouse gas control strategies are significantly lower if the immediate cost-savings from avoided air pollution control costs are taken into consideration. For a 15 percent reduction of the CO2 emissions from the power sector in the EU, avoided pollution control costs could compensate two third of the CO2 control costs. Depending on the design of the control strategy, net costs of greenhouse gas mitigation could even be negative, which is in stark contrast to conclusions for a CO2 only strategy. However, there are certain greenhouse gas mitigation measures, such as increased use of biomass that could deteriorate the negative impacts of air pollution, while yielding very little economic synergies. A combined approach towards greenhouse gas mitigation and air pollution control would not only reveal economic synergies, but also harness additional environmental benefits. Even in a situation with stringent emission control requirements for air pollution as it is required by the EU legislation, modifications in fuel use geared towards reductions of greenhouse gases could lead as a side impact to significant reductions in the residual emissions of air pollutants. The economic benefits of such "windfall emission reductions" could be substantial. The extended RAINS model framework will offer a tool to systematically investigate such economic and environmental synergies between greenhouse gas mitigation and air pollution control while avoiding negative side impacts