Electronic structure and x-ray magnetic dichroism in random substitutional alloys of f-electron elements

The Koringa-Kohn-Rostoker —coherent-potential-approximation method combines multiple-scattering theory and the coherent-potential approximation to calculate the electronic structure of random substitutional alloys of transition metals. In this paper we describe the generalization of this theory to describe f-electron alloys. The theory is illustrated with a calculation of the electronic structure and magnetic dichroism curves for a random substitutional alloy containing rare-earth or actinide elements from first principles

Ab-initio calculation of the Gilbert damping parameter via linear response formalism

A Kubo-Greenwood-like equation for the Gilbert damping parameter $\alpha$ is presented that is based on the linear response formalism. Its implementation using the fully relativistic Korringa-Kohn-Rostoker (KKR) band structure method in combination with Coherent Potential Approximation (CPA) alloy theory allows it to be applied to a wide range of situations. This is demonstrated with results obtained for the bcc alloy system Fe$_x$Co$_{1-x}$ as well as for a series of alloys of permalloy with 5d transition metals. To account for the thermal displacements of atoms as a scattering mechanism, an alloy-analogy model is introduced. The corresponding calculations for Ni correctly describe the rapid change of $\alpha$ when small amounts of substitutional Cu are introduced

Effect of chemical disorder on NiMnSb investigated by Appearance Potential Spectroscopy: a theoretical study

The half-Heusler alloy NiMnSb is one of the local-moment ferromagnets with unique properties for future applications. Band structure calculations predict exclusively majority bands at the Fermi level, thus indicating {100%} spin polarization there. As one thinks about applications and the design of functional materials, the influence of chemical disorder in these materials must be considered. The magnetization, spin polarization, and electronic structure are expected to be sensitive to structural and stoichiometric changes. In this contribution, we report on an investigation of the spin-dependent electronic structure of NiMnSb. We studied the influence of chemical disorder on the unoccupied electronic density of states by use of the ab-initio Coherent Potential Approximation method. The theoretical analysis is discussed along with corresponding spin-resolved Appearance Potential Spectroscopy measurements. Our theoretical approach describes the spectra as the fully-relativistic self-convolution of the matrix-element weighted, orbitally resolved density of states.Comment: JPD submitte

Magneto-x-ray effects in transition-metal alloys

We present a theory that combines the relativistic spin-polarized version of the Koringa-Kohn-Rostoker coherent-potential approximation theory and the macroscopic theory of magneto-optical effects enabling us to calculate magneto-x-ray effects from first principles. The theory is illustrated by calculation of Faraday and Kerr rotations and ellipticities for transition-metal alloys

{BiQ} Analyzer {HiMod}: An Interactive Software Tool for High-throughput Locus-specific Analysis of 5-Methylcytosine and its Oxidized Derivatives

Recent data suggest important biological roles for oxidative modifications of methylated cytosines, specifically hydroxymethylation, formylation and carboxylation. Several assays are now available for profiling these DNA modifications genome-wide as well as in targeted, locus-specific settings. Here we present BiQ Analyzer HiMod, a user-friendly software tool for sequence alignment, quality control and initial analysis of locus-specific DNA modification data. The software supports four different assay types, and it leads the user from raw sequence reads to DNA modification statistics and publication-quality plots. BiQ Analyzer HiMod combines well-established graphical user interface of its predecessor tool, BiQ Analyzer HT, with new and extended analysis modes. BiQ Analyzer HiMod also includes updates of the analysis workspace, an intuitive interface, a custom vector graphics engine and support of additional input and output data formats. The tool is freely available as a stand-alone installation package from http://biq-analyzer-himod.bioinf.mpi-inf.mpg.de/

Chalcogen Height Dependence of Magnetism and Fermiology in FeTe_xSe_{1-x}

FeTexSe1-x (x=0, 0.25, 0.50, 0.75 and 1) system has been studied using density functional theory. Our results show that for FeSe, LDA seems better approximation in terms of magnitude of magnetic energy whereas GGA overestimates it largely. On the other hand for FeTe, GGA is better approximation that gives experimentally observed magnetic state. It has been shown that the height of chalcogen atoms above Fe layers has significant effect on band structure, electronic density of states (DOS) at Fermi level N(EF) and Fermi surfaces. For FeSe the value of N(EF) is small so as to satisfy Stoner criteria for ferromagnetism, (I\timesN(EF)\geq1) whereas for FeTe, since the value of N(EF) is large, the same is close to be satisfied. Force minimization done for FeTexSe1-x using supercell approach shows that in disordered system Se and Te do not share same site and have two distinct z coordinates. This has small effect on magnetic energy but no significant difference in band structure and DOS near EF when calculated using either relaxed or average value of z for chalcogen atoms. Thus substitution of Se at Te site decreases average value of chalcogen height above Fe layers which in turn affect the magnetism and Fermiology in the system. By using coherent-potential approximation for disordered system we found that height of chalcogen atoms above Fe layer rather than chalcogen species or disorder in the anion planes, affect magnetism and shape of Fermi surfaces (FS), thus significantly altering nesting conditions, which govern antiferromagnetic spin fluctuations in the system.Comment: 24 pages Text+Figs: comments/suggestions welcome ([email protected]

The diffusion coefficient of propagating fronts with multiplicative noise

Recent studies have shown that in the presence of noise both fronts propagating into a metastable state and so-called pushed fronts propagating into an unstable state, exhibit diffusive wandering about the average position. In this paper we derive an expression for the effective diffusion coefficient of such fronts, which was motivated before on the basis of a multiple scale ansatz. Our systematic derivation is based on the decomposition of the fluctuating front into a suitably positioned average profile plus fluctuating eigenmodes of the stability operator. While the fluctuations of the front position in this particular decomposition are a Wiener process on all time scales, the fluctuations about the time averaged front profile relax exponentially.Comment: 4 page

Positive and negative streamers in ambient air: measuring diameter, velocity and dissipated energy

Positive and negative streamers are studied in ambient air at 1 bar; they emerge from a needle electrode placed 40 mm above a planar electrode. The amplitudes of the applied voltage pulses range from 5 to 96 kV; most pulses have rise times of 30 ns or shorter. Diameters, velocities and energies of the streamers are measured. Two regimes are identified; a low voltage regime where only positive streamers appear and a high voltage regime where both positive and negative streamers exist. Below 5 kV, no streamers emerge. In the range from 5 to 40 kV, positive streamers form, while the negative discharges only form a glowing cloud at the electrode tip, but no streamers. For 5 to 20 kV, diameters and velocities of the positive streamers have the minimal values of d=0.2 mm and v \approx 10^5 m/s. For 20 to 40 kV, their diameters increase by a factor 6 while the voltage increases only by a factor 2. Above the transition value of 40 kV, streamers of both polarities form; they strongly resemble each other, though the positive ones propagate further; their diameters continue to increase with applied voltage. For 96 kV, positive streamers attain diameters of 3 mm and velocities of 4*10^6 m/s, negative streamers are about 20 % slower and thinner. An empirical fit formula for the relation between velocity v and diameter d is v=0.5 d^2/(mm ns) for both polarities. Streamers of both polarities dissipate energies of the order of several mJ per streamer while crossing the gap.Comment: 20 pages, 9 figures, accepted for J. Phys.

DevOps in Practice -- A preliminary Analysis of two Multinational Companies

DevOps is a cultural movement that aims the collaboration of all the stakeholders involved in the development, deployment and operation of soft-ware to deliver a quality product or service in the shortest possible time. DevOps is relatively recent, and companies have developed their DevOps prac-tices largely from scratch. Our research aims to conduct an analysis on practic-ing DevOps in +20 software-intensive companies to provide patterns of DevOps practices and identify their benefits and barriers. This paper presents the preliminary analysis of an exploratory case study based on the interviews to relevant stakeholders of two (multinational) companies. The results show the benefits (software delivery performance) and barriers that these companies are dealing with, as well as DevOps team topology they approached during their DevOps transformation. This study aims to help practitioners and researchers to better understand DevOps transformations and the contexts where the practices worked. This, hopefully, will contribute to strengthening the evidence regarding DevOps and supporting practitioners in making better informed decisions about the return of investment when adopting DevOps.Comment: 8 pages, 1 figure, 2 tables, conferenc

Finite-temperature magnetism of Fex_xPd1−x_{1-x} and Cox_xPt1−x_{1-x} alloys

The finite-temperature magnetic properties of Fe$_x$Pd$_{1-x}$ and Co$_x$Pt$_{1-x}$ alloys have been investigated. It is shown that the temperature-dependent magnetic behaviour of alloys, composed of originally magnetic and non-magnetic elements, cannot be described properly unless the coupling between magnetic moments at magnetic atoms (Fe,Co) mediated through the interactions with induced magnetic moments of non-magnetic atoms (Pd,Pt) is included. A scheme for the calculation of the Curie temperature ($T_C$) for this type of systems is presented which is based on the extended Heisenberg Hamiltonian with the appropriate exchange parameters $J_{ij}$ obtained from {\em ab-initio} electronic structure calculations. Within the present study the KKR Green's function method has been used to calculate the $J_{ij}$ parameters. A comparison of the obtained Curie temperatures for Fe$_x$Pd$_{1-x}$ and Co$_x$Pt$_{1-x}$ alloys with experimental data shows rather good agreement.Comment: 10 pages, 12 figure