300 research outputs found

    Properties of molecular crystals by means of theory

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    Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2x2) structure

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    Ab initio total-energy density-functional methods with supercell models have been employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and Au(100) surfaces. The atomic geometries of the surfaces and the preferred bonding sites of the bromine have been determined. The bonding character of bromine with the substrates has also been studied by analyzing the electronic density of states and the charge transfer. The calculations show that while the four-fold hollow-site configuration is more stable than the two-fold bridge-site topology on the Ag(100) surface, bromine prefers the bridge site on the Au(100) surface. The one-fold on-top configuration is the least stable configuration on both surfaces. It is also observed that the second layer of the Ag substrate undergoes a small buckling as a consequence of the adsorption of Br. Our results provide a theoretical explanation for the experimental observations that the adsorption of bromine on the Ag(100) and Au(100) surfaces results in different bonding configurations.Comment: 10 pages, 4 figure, 5 tables, Phys. Rev. B, in pres

    Discontinuous transitions in double exchange materials

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    It is shown that the double exchange Hamiltonian, with weak antiferromagnetic interactions, has a rich variety of first order transitions between phases with different electronic densities and/or magnetizations. For band fillings in the range 0.3x0.50.3 \le x \le 0.5, and at finite temperatures, a discontinuous transition between phases with similar electronic densities but different magnetizations takes place. This sharp transition, which is not suppressed by electrostatic effects, and survives in the presence of an applied field, is consistent with the phenomenology of the doped manganites near the transition temperature.Comment: three more variational ansatzs considere

    Background free search for neutrinoless double beta decay with GERDA Phase II

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    The Standard Model of particle physics cannot explain the dominance of matter over anti-matter in our Universe. In many model extensions this is a very natural consequence of neutrinos being their own anti-particles (Majorana particles) which implies that a lepton number violating radioactive decay named neutrinoless double beta (0νββ0\nu\beta\beta) decay should exist. The detection of this extremely rare hypothetical process requires utmost suppression of any kind of backgrounds. The GERDA collaboration searches for 0νββ0\nu\beta\beta decay of 76^{76}Ge (^{76}\rm{Ge} \rightarrow\,^{76}\rm{Se} + 2e^-) by operating bare detectors made from germanium with enriched 76^{76}Ge fraction in liquid argon. Here, we report on first data of GERDA Phase II. A background level of 103\approx10^{-3} cts/(keV\cdotkg\cdotyr) has been achieved which is the world-best if weighted by the narrow energy-signal region of germanium detectors. Combining Phase I and II data we find no signal and deduce a new lower limit for the half-life of 5.310255.3\cdot10^{25} yr at 90 % C.L. Our sensitivity of 4.010254.0\cdot10^{25} yr is competitive with the one of experiments with significantly larger isotope mass. GERDA is the first 0νββ0\nu\beta\beta experiment that will be background-free up to its design exposure. This progress relies on a novel active veto system, the superior germanium detector energy resolution and the improved background recognition of our new detectors. The unique discovery potential of an essentially background-free search for 0νββ0\nu\beta\beta decay motivates a larger germanium experiment with higher sensitivity.Comment: 14 pages, 9 figures, 1 table; ; data, figures and images available at http://www.mpi-hd.mpg/gerda/publi

    Limits on uranium and thorium bulk content in GERDA Phase I detectors

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    Internal contaminations of 238^{238}U, 235^{235}U and 232^{232}Th in the bulk of high purity germanium detectors are potential backgrounds for experiments searching for neutrinoless double beta decay of 76^{76}Ge. The data from GERDA Phase~I have been analyzed for alpha events from the decay chain of these contaminations by looking for full decay chains and for time correlations between successive decays in the same detector. No candidate events for a full chain have been found. Upper limits on the activities in the range of a few nBq/kg for 226^{226}Ra, 227^{227}Ac and 228^{228}Th, the long-lived daughter nuclides of 238^{238}U, 235^{235}U and 232^{232}Th, respectively, have been derived. With these upper limits a background index in the energy region of interest from 226^{226}Ra and 228^{228}Th contamination is estimated which satisfies the prerequisites of a future ton scale germanium double beta decay experiment.Comment: 2 figures, 7 page

    2νββ2\nu\beta\beta decay of 76^{76}Ge into excited states with GERDA Phase I

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    Two neutrino double beta decay of 76^{76}Ge to excited states of 76^{76}Se has been studied using data from Phase I of the GERDA experiment. An array composed of up to 14 germanium detectors including detectors that have been isotopically enriched in 76^{76}Ge was deployed in liquid argon. The analysis of various possible transitions to excited final states is based on coincidence events between pairs of detectors where a de-excitation γ\gamma ray is detected in one detector and the two electrons in the other. No signal has been observed and an event counting profile likelihood analysis has been used to determine Frequentist 90\,\% C.L. bounds for three transitions: 0g.s.+21+{0^+_{\rm g.s.}-2^+_1}: T1/22ν>T^{2\nu}_{1/2}>1.61023\cdot10^{23} yr, 0g.s.+01+{0^+_{\rm g.s.}-0^+_1}: T1/22ν>T^{2\nu}_{1/2}>3.71023\cdot10^{23} yr and 0g.s.+22+{0^+_{\rm g.s.}-2^+_2}: T1/22ν>T^{2\nu}_{1/2}>2.31023\cdot10^{23} yr. These bounds are more than two orders of magnitude larger than those reported previously. Bayesian 90\,\% credibility bounds were extracted and used to exclude several models for the 0g.s.+01+{0^+_{\rm g.s.}-0^+_1} transition
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