The electronic and magnetic structure of p-element (C,N) doped rutile-TiO2_{2}; A hybrid DFT study

We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to obtain a realistic description of the electronic and magnetic structure, exchange and correlation are treated with the HSE06 hybrid functional. Both, atomic positions and cell dimensions are fully relaxed. Substitutional carbon and nitrogen are found to have a magnetic moment of 2 and 1$\mu{_B}$, respectively, with a tendency for anti-ferromagnetic long range order. For C/N on interstitial sites we find that carbon is non-magnetic while nitrogen always possesses a magnetic moment of 1$\mu{_B}$. We find that these interstitial positions are on a saddle point of the total energy. The stable configuration is reached when both carbon and nitrogen form a C-O and N-O dimer with a bond length close to the double bond for CO and NO. This result is in agreement with earlier experimental investigations detecting such N-O entities from XPS measurements. The frequencies of the symmetric stretching mode are calculated for these dimers, which could provide a means for experimental verification. For all configurations investigated both C and N states are found inside the TiO${_2}$ gap. These new electronic states are discussed with respect to tuning doped TiO${_2}$ for the application in photocatalysi

Einfluss von Intensität und Zeitpunkt der Bodenbearbeitung auf Ertragsbildung von Weizen und N-Dynamik in Wasserschutzgebieten

Water protection is controlled by specific regulations in the German Federal States, e.g. the SchALVO in Baden-Württemberg. An amendment of the SchALVO demands, amongst others, a changed timing and intensity of soil tillage directly after growing crops with high-nitrogen residues. As Organic Farming highly relies on soil tillage for weed control, there is concern about decrease of yield and increase of weed infesta-tion in water protection areas if tillage is restricted. Field experiments were performed on practical farms with three treatments according to SchALVO (rigid tine cultivator or mouldboard plough for primary tillage, used in October, December or February) and two treatments according to best management practice (mouldboard plough in Octo-ber or November). The treatments were combined with growing either winter wheat or spring wheat, depending on the date of tillage. There were no significant differences between the SchALVO and the practice-related treatments for yield, yield parameters, protein content and weed infestation, whereas there were differences between the winter crop and spring crop. The total Nmin in soil was slightly lower in the SchALVO treatments. Here, Nmin reached 39 – 42 kg Nmin ha-1 (mean of the experimental years), compared to the practice-related treatments with 42 or 43 kg Nmin ha-1 in the sub-experiment exemplarily presented in this paper. These differences were not significant at P ≤ 0.05. Mean Nmin was 38.5 kg ha-1 before starting the experiment. The lowest Nmin was found after using a cultivator in October. Since the one-time use of a cultiva-tor instead of the plough did not result in obvious disadvantages for the crop, the risk of yield reduction and increased weed infestation seems to be small. Nevertheless, if the initial number of perennial weeds, e.g. thistles, is high, a plough is supposed to be more effective for weed control than non-inversion tillage by cultivator

Potential of global SAR positioning for geodetic applications - Lessons learned from TerraSAR-X and Sentinel-1

With our implementation of geodetic techniques for data processing and data corrections, spaceborne Synthetic Aperture Radar (SAR) has attained the possibility of fixing global positions of dedicated radar points at the low centimeter accuracy level. Such points can be created by passive radar corner reflectors, and the positioning method relies on the inherent ranging capabilities of SAR sensors. Thus, we may refer to the method as SAR imaging geodesy or geodetic SAR. Determining accurate long-term global positions of objects on the Earth’s surface is typically associated with Global Navigation Satellite Systems (GNSS) and one of the core elements of modern space geodesy. In order to do so, high-grade geodetic equipment with constant power supply, as well as the possibility for data transfer are required, limiting dense application on a large scale and poses difficulties for very remote areas with little or no infrastructure. Whereas certain regions like Japan or the San Andreas Fault are densely covered by GNSS such coverage may not be achievable everywhere on the globe. To improve the situation, we present a concept of jointly using SAR and GNSS for expanding geodetic positioning to applications requiring long-term coordinate monitoring. In future, the use of cost-effective passive reflectors in X-band SAR or low-cost battery-powered active transponders, which are currently in development for C-band SAR, could provide global coordinates anywhere where SAR imagery is acquired under multiple incidence angles. The main requirements are precise orbit determination, processing of the SAR imagery omitting geometric approximations, as well as the rigorous correction of perturbations caused by atmospheric path delay and signals of the dynamic Earth. If a reflector or transponder already has known reference coordinates, e.g. from co-location with GNSS, the perturbing signals can be mitigated for the surrounding radar points by applying differential SAR positioning techniques similar to differential GNSS, provided that all the points are included in the same radar image. In this contribution we discuss the geodetic SAR methods with respect to our experiences gained with the TerraSAR-X mission, and present first results of experiments carried out with Sentinel-1 data

IFNs Modify the Proteome of <i>Legionella</i>-Containing Vacuoles and Restrict Infection Via IRG1-Derived Itaconic Acid

Macrophages can be niches for bacterial pathogens or antibacterial effector cells depending on the pathogen and signals from the immune system. Here we show that type I and II IFNs are master regulators of gene expression during Legionella pneumophila infection, and activators of an alveolar macrophage-intrinsic immune response that restricts bacterial growth during pneumonia. Quantitative mass spectrometry revealed that both IFNs substantially modify Legionella-containing vacuoles, and comparative analyses reveal distinct subsets of transcriptionally and spatially IFN-regulated proteins. Immune-responsive gene (IRG)1 is induced by IFNs in mitochondria that closely associate with Legionella-containing vacuoles, and mediates production of itaconic acid. This metabolite is bactericidal against intravacuolar L. pneumophila as well as extracellular multidrug-resistant Gram-positive and -negative bacteria. Our study explores the overall role IFNs play in inducing substantial remodeling of bacterial vacuoles and in stimulating production of IRG1-derived itaconic acid which targets intravacuolar pathogens. IRG1 or its product itaconic acid might be therapeutically targetable to fight intracellular and drug-resistant bacteria

Multiplicity Structure of the Hadronic Final State in Diffractive Deep-Inelastic Scattering at HERA

The multiplicity structure of the hadronic system X produced in deep-inelastic processes at HERA of the type ep -> eXY, where Y is a hadronic system with mass M_Y< 1.6 GeV and where the squared momentum transfer at the pY vertex, t, is limited to |t|<1 GeV^2, is studied as a function of the invariant mass M_X of the system X. Results are presented on multiplicity distributions and multiplicity moments, rapidity spectra and forward-backward correlations in the centre-of-mass system of X. The data are compared to results in e+e- annihilation, fixed-target lepton-nucleon collisions, hadro-produced diffractive final states and to non-diffractive hadron-hadron collisions. The comparison suggests a production mechanism of virtual photon dissociation which involves a mixture of partonic states and a significant gluon content. The data are well described by a model, based on a QCD-Regge analysis of the diffractive structure function, which assumes a large hard gluonic component of the colourless exchange at low Q^2. A model with soft colour interactions is also successful.Comment: 22 pages, 4 figures, submitted to Eur. Phys. J., error in first submission - omitted bibliograph

Localization of cavities in cast components via impulse excitation and a finite element analysis

In this work, the acoustic resonance testing method has been extended by a finite element analysis of the examined component to localize cavities within die casting parts. This novel method aims at a fast and efficient quality inspection which allows hidden cavities in cast components to be detected, which is only possible with X-ray technology at the moment. The promising results show that this method enables the localization of shrinkage cavities. Furthermore, the influence of product scatter has been analyzed regarding the accuracy of the calculated position of artificial defects