Intrinsic peculiarities of real material realizations of a spin-1/2 kagome lattice

Spin-1/2 magnets with kagome geometry, being for years a generic object of theoretical investigations, have few real material realizations. Recently, a DFT-based microscopic model for two such materials, kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2, was presented [O. Janson, J. Richter and H. Rosner, arXiv:0806.1592]. Here, we focus on the intrinsic properties of real spin-1/2 kagome materials having influence on the magnetic ground state and the low-temperature excitations. We find that the values of exchange integrals are strongly dependent on O--H distance inside the hydroxyl groups, present in most spin-1/2 kagome compounds up to date. Besides the original kagome model, considering only the nearest neighbour exchange, we emphasize the crucial role of the exchange along the diagonals of the kagome lattice.Comment: 4 pages, 4 figures. A paper for the proceedings of the HFM 2008 conferenc

Commissioning of the vacuum system of the KATRIN Main Spectrometer

The KATRIN experiment will probe the neutrino mass by measuring the beta-electron energy spectrum near the endpoint of tritium beta-decay. An integral energy analysis will be performed by an electro-static spectrometer (Main Spectrometer), an ultra-high vacuum vessel with a length of 23.2 m, a volume of 1240 m^3, and a complex inner electrode system with about 120000 individual parts. The strong magnetic field that guides the beta-electrons is provided by super-conducting solenoids at both ends of the spectrometer. Its influence on turbo-molecular pumps and vacuum gauges had to be considered. A system consisting of 6 turbo-molecular pumps and 3 km of non-evaporable getter strips has been deployed and was tested during the commissioning of the spectrometer. In this paper the configuration, the commissioning with bake-out at 300{\deg}C, and the performance of this system are presented in detail. The vacuum system has to maintain a pressure in the 10^{-11} mbar range. It is demonstrated that the performance of the system is already close to these stringent functional requirements for the KATRIN experiment, which will start at the end of 2016.Comment: submitted for publication in JINST, 39 pages, 15 figure

MultiRTA: A simple yet reliable method for predicting peptide binding affinities for multiple class II MHC allotypes

abstract: Background The binding of peptide fragments of antigens to class II MHC is a crucial step in initiating a helper T cell immune response. The identification of such peptide epitopes has potential applications in vaccine design and in better understanding autoimmune diseases and allergies. However, comprehensive experimental determination of peptide-MHC binding affinities is infeasible due to MHC diversity and the large number of possible peptide sequences. Computational methods trained on the limited experimental binding data can address this challenge. We present the MultiRTA method, an extension of our previous single-type RTA prediction method, which allows the prediction of peptide binding affinities for multiple MHC allotypes not used to train the model. Thus predictions can be made for many MHC allotypes for which experimental binding data is unavailable. Results We fit MultiRTA models for both HLA-DR and HLA-DP using large experimental binding data sets. The performance in predicting binding affinities for novel MHC allotypes, not in the training set, was tested in two different ways. First, we performed leave-one-allele-out cross-validation, in which predictions are made for one allotype using a model fit to binding data for the remaining MHC allotypes. Comparison of the HLA-DR results with those of two other prediction methods applied to the same data sets showed that MultiRTA achieved performance comparable to NetMHCIIpan and better than the earlier TEPITOPE method. We also directly tested model transferability by making leave-one-allele-out predictions for additional experimentally characterized sets of overlapping peptide epitopes binding to multiple MHC allotypes. In addition, we determined the applicability of prediction methods like MultiRTA to other MHC allotypes by examining the degree of MHC variation accounted for in the training set. An examination of predictions for the promiscuous binding CLIP peptide revealed variations in binding affinity among alleles as well as potentially distinct binding registers for HLA-DR and HLA-DP. Finally, we analyzed the optimal MultiRTA parameters to discover the most important peptide residues for promiscuous and allele-specific binding to HLA-DR and HLA-DP allotypes. Conclusions The MultiRTA method yields competitive performance but with a significantly simpler and physically interpretable model compared with previous prediction methods. A MultiRTA prediction webserver is available at http://bordnerlab.org/MultiRTA.The electronic version of this article is the complete one and can be found online at: http://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-11-48

Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites

Based on a consistent set of empirical interatomic potentials, static structure energy calculations of various Al/Si configurations in the supercell of Mg-cordierite and Monte Carlo simulations the phase transition between the orthorhombic and hexagonal modifications of cordierite (Crd) is predicted at 1623 K. The temperature dependences of the enthalpy, entropy, and free energy of the Al/Si disorder were calculated using the method of thermodynamic integration. The simulations suggest that the commonly observed crystallization of cordierite in the disordered hexagonal form could be related to a tendency of Al to occupy T1 site, which is driven by local charge balance. The increase in the Al fraction in the T1 site over the ratio of 2/3(T1): 1/3(T2), that characterizes the ordered state, precludes formation of the domains of the orthorhombic phase. This intrinsic tendency to the crystallization of the metastable hexagonal phase could have significantly postponed the formation of the association of orthorhombic cordierite and orthopyroxene over the association of quartz and garnet in metapelites subjected to granulite facies metamorphism. The textures of local metasomatic replacement (the formation of Crd + Opx or Spr + Crd symplectites between the grains of garnet and quartz) indicate the thermodynamic instability of the association of Qtz + Grt at the moment of the metasomatic reaction. This instability could have been caused by the difficulty of equilibrium nucleation of orthorhombic cordierite

Analysis methods for the first KATRIN neutrino-mass measurement

We report on the dataset, data handling, and detailed analysis techniques of the first neutrino-mass measurement by the Karlsruhe Tritium Neutrino (KATRIN) experiment, which probes the absolute neutrino-mass scale via the β-decay kinematics of molecular tritium. The source is highly pure, cryogenic T2 gas. The β electrons are guided along magnetic field lines toward a high-resolution, integrating spectrometer for energy analysis. A silicon detector counts β electrons above the energy threshold of the spectrometer, so that a scan of the thresholds produces a precise measurement of the high-energy spectral tail. After detailed theoretical studies, simulations, and commissioning measurements, extending from the molecular final-state distribution to inelastic scattering in the source to subtleties of the electromagnetic fields, our independent, blind analyses allow us to set an upper limit of 1.1 eV on the neutrino-mass scale at a 90% confidence level. This first result, based on a few weeks of running at a reduced source intensity and dominated by statistical uncertainty, improves on prior limits by nearly a factor of two. This result establishes an analysis framework for future KATRIN measurements, and provides important input to both particle theory and cosmology

Precision measurement of the electron energy-loss function in tritium and deuterium gas for the KATRIN experiment

The KATRIN experiment is designed for a direct and model-independent determination of the effective electron anti-neutrino mass via a high-precision measurement of the tritium $\beta$-decay endpoint region with a sensitivity on $m_\nu$ of 0.2$\,$eV/c$^2$ (90% CL). For this purpose, the $\beta$-electrons from a high-luminosity windowless gaseous tritium source traversing an electrostatic retarding spectrometer are counted to obtain an integral spectrum around the endpoint energy of 18.6$\,$keV. A dominant systematic effect of the response of the experimental setup is the energy loss of $\beta$-electrons from elastic and inelastic scattering off tritium molecules within the source. We determined the \linebreak energy-loss function in-situ with a pulsed angular-selective and monoenergetic photoelectron source at various tritium-source densities. The data was recorded in integral and differential modes; the latter was achieved by using a novel time-of-flight technique. We developed a semi-empirical parametrization for the energy-loss function for the scattering of 18.6-keV electrons from hydrogen isotopologs. This model was fit to measurement data with a 95% T$_2$ gas mixture at 30$\,$K, as used in the first KATRIN neutrino mass analyses, as well as a D$_2$ gas mixture of 96% purity used in KATRIN commissioning runs. The achieved precision on the energy-loss function has abated the corresponding uncertainty of $\sigma(m_\nu^2)<10^{-2}\,\mathrm{eV}^2$ [arXiv:2101.05253] in the KATRIN neutrino-mass measurement to a subdominant level.Comment: 12 figures, 18 pages; to be submitted to EPJ

Improved eV-scale sterile-neutrino constraints from the second KATRIN measurement campaign

We present the results of the light sterile neutrino search from the second Karlsruhe Tritium Neutrino (KATRIN) measurement campaign in 2019. Approaching nominal activity, 3.76×106 tritium β-electrons are analyzed in an energy window extending down to 40 eV below the tritium end point at E0=18.57  keV. We consider the 3ν+1 framework with three active and one sterile neutrino flavors. The analysis is sensitive to a fourth mass eigenstate m24≲1600  eV2 and active-to-sterile mixing |Ue4|2≳6×10−3. As no sterile-neutrino signal was observed, we provide improved exclusion contours on m24 and |Ue4|2 at 95% C.L. Our results supersede the limits from the Mainz and Troitsk experiments. Furthermore, we are able to exclude the large Δm241 solutions of the reactor antineutrino and gallium anomalies to a great extent. The latter has recently been reaffirmed by the BEST Collaboration and could be explained by a sterile neutrino with large mixing. While the remaining solutions at small Δm241 are mostly excluded by short-baseline reactor experiments, KATRIN is the only ongoing laboratory experiment to be sensitive to relevant solutions at large Δm241 through a robust spectral shape analysis