Chemical ordering and composition fluctuations at the (001) surface of the Fe-Ni Invar alloy

We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculations show that Fe-Ni alloy surfaces are buckled with the Fe atoms slightly shifted outwards and the Ni atoms inwards. This is consistent with the observation that the atoms in the surface layer can be chemically distinguished in the STM image: brighter spots (corrugation maxima with increased apparent height) indicate iron atoms, darker ones nickel atoms. This chemical contrast reveals a c2x2 chemical order (50% Fe) with frequent Fe-rich defects on Invar alloy surface. The calculations also indicate that subsurface composition fluctuations may additionally modulate the apparent height of the surface atoms. The STM images show that this effect is pronounced compared to the surfaces of other disordered alloys, which suggests that some chemical order and corresponding concentration fluctuations exist also in the subsurface layers of Invar alloy. In addition, detailed electronic structure calculations allow us to identify the nature of a distinct peak below the Fermi level observed in the tunneling spectra. This peak corresponds to a surface resonance band which is particularly pronounced in iron-rich surface regions and provides a second type of chemical contrast with less spatial resolution but one that is essentially independent of the subsurface composition.Comment: 7 pages, 5 figure

Semiclassical form factor for spectral and matrix element fluctuations of multi-dimensional chaotic systems

We present a semiclassical calculation of the generalized form factor which characterizes the fluctuations of matrix elements of the quantum operators in the eigenbasis of the Hamiltonian of a chaotic system. Our approach is based on some recently developed techniques for the spectral form factor of systems with hyperbolic and ergodic underlying classical dynamics and f=2 degrees of freedom, that allow us to go beyond the diagonal approximation. First we extend these techniques to systems with f>2. Then we use these results to calculate the generalized form factor. We show that the dependence on the rescaled time in units of the Heisenberg time is universal for both the spectral and the generalized form factor. Furthermore, we derive a relation between the generalized form factor and the classical time-correlation function of the Weyl symbols of the quantum operators.Comment: some typos corrected and few minor changes made; final version in PR

Leading off-diagonal contribution to the spectral form factor of chaotic quantum systems

We semiclassically derive the leading off-diagonal correction to the spectral form factor of quantum systems with a chaotic classical counterpart. To this end we present a phase space generalization of a recent approach for uniformly hyperbolic systems (M. Sieber and K. Richter, Phys. Scr. T90, 128 (2001); M. Sieber, J. Phys. A: Math. Gen. 35, L613 (2002)). Our results coincide with corresponding random matrix predictions. Furthermore, we study the transition from the Gaussian orthogonal to the Gaussian unitary ensemble.Comment: 8 pages, 2 figures; J. Phys. A: Math. Gen. (accepted for publication

A study of the selective hydroconversion of biocarboxylic acids to bioalcohols over novel indium-nickel/zeolite catalysts using octanoic acid as model reactant

Octanoic acid (OA) was hydrotreated in a flow-through reactor at 21 bar total pressure and 240-340 °C over supported metal catalysts prepared from Ni-zeolites (A, X, P) by indium modification. The Ni-zeolites were activated first in H2 flow at 21 bar and 450 °C. While a fraction of the nickel got fully reduced, the zeolite structure became partially destructed. However, some nickel cations remained unreduced, therefore a large fraction of the crystalline zeolite structure was retained. The indium modification of the reduced Ni-zeolites generated bimetallic NiIn/Ni,H-zeolite catalysts having higher stability, hydroconversion activity, octanol selectivity, and lower hydrodecarbonylation activity than the parent partially destructed Ni-zeolite and the Adkins-type catalysts, commercially applied for the conversion of fatty acids to alcohols. © 2013 Akadémiai Kiadó, Budapest, Hungary

Thermoelectric Effects in Magnetic Nanostructures

We model and evaluate the Peltier and Seebeck effects in magnetic multilayer nanostructures by a finite-element theory of thermoelectric properties. We present analytical expressions for the thermopower and the current-induced temperature changes due to Peltier cooling/heating. The thermopower of a magnetic element is in general spin-polarized, leading to spin-heat coupling effects. Thermoelectric effects in spin valves depend on the relative alignment of the magnetization directions and are sensitive to spin-flip scattering as well as inelastic collisions in the normal metal spacer.Comment: 14 pages, 7 figures, 1 table. Publishe

Shot noise from action correlations

We consider universal shot noise in ballistic chaotic cavities from a semiclassical point of view and show that it is due to action correlations within certain groups of classical trajectories. Using quantum graphs as a model system we sum these trajectories analytically and find agreement with random-matrix theory. Unlike all action correlations which have been considered before, the correlations relevant for shot noise involve four trajectories and do not depend on the presence of any symmetry.Comment: 4 pages, 2 figures (a mistake in version 1 has been corrected

Calculation of Densities of States and Spectral Functions by Chebyshev Recursion and Maximum Entropy

We present an efficient algorithm for calculating spectral properties of large sparse Hamiltonian matrices such as densities of states and spectral functions. The combination of Chebyshev recursion and maximum entropy achieves high energy resolution without significant roundoff error, machine precision or numerical instability limitations. If controlled statistical or systematic errors are acceptable, cpu and memory requirements scale linearly in the number of states. The inference of spectral properties from moments is much better conditioned for Chebyshev moments than for power moments. We adapt concepts from the kernel polynomial approximation, a linear Chebyshev approximation with optimized Gibbs damping, to control the accuracy of Fourier integrals of positive non-analytic functions. We compare the performance of kernel polynomial and maximum entropy algorithms for an electronic structure example.Comment: 8 pages RevTex, 3 postscript figure

G-Quadruplex Dynamics Contribute To Regulation Of Mitochondrial Gene Expression

Single-stranded DNA or RNA sequences rich in guanine (G) can adopt non-canonical structures known as G-quadruplexes (G4). Mitochondrial DNA (mtDNA) sequences that are predicted to form G4 are enriched on the heavy-strand and have been associated with formation of deletion breakpoints. Increasing evidence supports the ability of mtDNA to form G4 in cancer cells; however, the functional roles of G4 structures in regulating mitochondrial nucleic acid homeostasis in non-cancerous cells remain unclear. Here, we demonstrate by live cell imaging that the G4-ligand RHPS4 localizes primarily to mitochondria at low doses. We find that low doses of RHPS4 do not induce a nuclear DNA damage response but do cause an acute inhibition of mitochondrial transcript elongation, leading to respiratory complex depletion. We also observe that RHPS4 interferes with mtDNA levels or synthesis both in cells and isolated mitochondria. Importantly, a mtDNA variant that increases G4 stability and anti-parallel G4-forming character shows a stronger respiratory defect in response to RHPS4, supporting the conclusion that mitochondrial sensitivity to RHPS4 is G4-mediated. Taken together, our results indicate a direct role for G4 perturbation in mitochondrial genome replication, transcription processivity, and respiratory function in normal cells

Reagent and laboratory contamination can critically impact sequence-based microbiome analyses.

BACKGROUND: The study of microbial communities has been revolutionised in recent years by the widespread adoption of culture independent analytical techniques such as 16S rRNA gene sequencing and metagenomics. One potential confounder of these sequence-based approaches is the presence of contamination in DNA extraction kits and other laboratory reagents. RESULTS: In this study we demonstrate that contaminating DNA is ubiquitous in commonly used DNA extraction kits and other laboratory reagents, varies greatly in composition between different kits and kit batches, and that this contamination critically impacts results obtained from samples containing a low microbial biomass. Contamination impacts both PCR-based 16S rRNA gene surveys and shotgun metagenomics. We provide an extensive list of potential contaminating genera, and guidelines on how to mitigate the effects of contamination. CONCLUSIONS: These results suggest that caution should be advised when applying sequence-based techniques to the study of microbiota present in low biomass environments. Concurrent sequencing of negative control samples is strongly advised

Periodic-orbit theory of universal level correlations in quantum chaos

Using Gutzwiller's semiclassical periodic-orbit theory we demonstrate universal behaviour of the two-point correlator of the density of levels for quantum systems whose classical limit is fully chaotic. We go beyond previous work in establishing the full correlator such that its Fourier transform, the spectral form factor, is determined for all times, below and above the Heisenberg time. We cover dynamics with and without time reversal invariance (from the orthogonal and unitary symmetry classes). A key step in our reasoning is to sum the periodic-orbit expansion in terms of a matrix integral, like the one known from the sigma model of random-matrix theory.Comment: 44 pages, 11 figures, changed title; final version published in New J. Phys. + additional appendices B-F not included in the journal versio