Atomistic spin dynamics of the CuMn spin glass alloy

We demonstrate the use of Langevin spin dynamics for studying dynamical properties of an archetypical spin glass system. Simulations are performed on CuMn (20% Mn) where we study the relaxation that follows a sudden quench of the system to the low temperature phase. The system is modeled by a Heisenberg Hamiltonian where the Heisenberg interaction parameters are calculated by means of first-principles density functional theory. Simulations are performed by numerically solving the Langevin equations of motion for the atomic spins. It is shown that dynamics is governed, to a large degree, by the damping parameter in the equations of motion and the system size. For large damping and large system sizes we observe the typical aging regime.Comment: 18 pages, 9 figure

Two kinds of procedural semantics for privative modification

In this paper we present two kinds of procedural semantics for privative modification. We do this for three reasons. The first reason is to launch a tough test case to gauge the degree of substantial agreement between a constructivist and a realist interpretation of procedural semantics; the second is to extend Martin-L ̈f’s Constructive Type Theory to privative modification, which is characteristic of natural language; the third reason is to sketch a positive characterization of privation

Microscopic Theory for Coupled Atomistic Magnetization and Lattice Dynamics

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known inter-atomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double anti-ferromagnetic materials, as well as, charge density waves induced by a non-uniform spin structure are given. In the final parts, a set of coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and damped driven mechanical oscillator for the ...Comment: 22 pages, including 7 pages of Appendix and references, 6 figure

Dynamics of diluted magnetic semiconductors from atomistic spin dynamics simulations: Mn doped GaAs as a case study

The dynamical behavior of the magnetism of diluted magnetic semiconductors (DMS) has been investigated by means of atomistic spin dynamics simulations. The conclusions drawn from the study are argued to be general for DMS systems in the low concentration limit, although all simulations are done for 5% Mn-doped GaAs with various concentrations of As antisite defects. The magnetization curve, $M(T)$, and the Curie temperature $T_C$ have been calculated, and are found to be in good correspondence to results from Monte Carlo simulations and experiments. Furthermore, equilibrium and non-equilibrium behavior of the magnetic pair correlation function have been extracted. The dynamics of DMS systems reveals a substantial short ranged magnetic order even at temperatures at or above the ordering temperature, with a non-vanishing pair correlation function extending up to several atomic shells. For the high As antisite concentrations the simulations show a short ranged anti-ferromagnetic coupling, and a weakened long ranged ferromagnetic coupling. For sufficiently large concentrations we do not observe any long ranged ferromagnetic correlation. A typical dynamical response shows that starting from a random orientation of moments, the spin-correlation develops very fast ($\sim$ 1ps) extending up to 15 atomic shells. Above $\sim$ 10 ps in the simulations, the pair correlation is observed to extend over some 40 atomic shells. The autocorrelation function has been calculated and compared with ferromagnets like bcc Fe and spin-glass materials. We find no evidence in our simulations for a spin-glass behaviour, for any concentration of As antisites. Instead the magnetic response is better described as slow dynamics, at least when compared to that of a regular ferromagnet like bcc Fe.Comment: 24 pages, 15 figure

Electrically charged fluids with pressure in Newtonian gravitation and general relativity in d spacetime dimensions: theorems and results for Weyl type systems

Previous theorems concerning Weyl type systems, including Majumdar-Papapetrou systems, are generalized in two ways, namely, we take these theorems into d spacetime dimensions (${\rm d}\geq4$), and we also consider the very interesting Weyl-Guilfoyle systems, i.e., general relativistic charged fluids with nonzero pressure. In particular within Newton-Coulomb theory of charged gravitating fluids, a theorem by Bonnor (1980) in three-dimensional space is generalized to arbitrary $({\rm d}-1)>3$ space dimensions. Then, we prove a new theorem for charged gravitating fluid systems in which we find the condition that the charge density and the matter density should obey. Within general relativity coupled to charged dust fluids, a theorem by De and Raychaudhuri (1968) in four-dimensional spacetimes in rendered into arbitrary ${\rm d}>4$ dimensions. Then a theorem, new in ${\rm d}=4$ and ${\rm d}>4$ dimensions, for Weyl-Guilfoyle systems, is stated and proved, in which we find the condition that the charge density, the matter density, the pressure, and the electromagnetic energy density should obey. This theorem comprises, as particular cases, a theorem by Gautreau and Hoffman (1973) and results in four dimensions by Guilfoyle (1999). Upon connection of an interior charged solution to an exterior Tangherlini solution (i.e., a Reissner-Nordstr\"om solution in d-dimensions), one is able to give a general definition for gravitational mass for this kind of relativistic systems and find a mass relation with the several quantities of the interior solution. It is also shown that for sources of finite extent the mass is identical to the Tolman mass.Comment: 27 page

Lead abundance in the uranium star CS 31082-001

In a previous paper we were able to measure the abundance of uranium and thorium in the very-metal poor halo giant BPS CS 31082-001, but only obtained an upper limit for the abundance of lead (Pb). We have got from ESO 17 hours of additional exposure on this star in order to secure a detection of the minimum amount of lead expected to be present in CS 31082-001, the amount arising from the decay of the original content of Th and U in the star. We report here this successful detection. We find an LTE abundance log(Pb/H)+12=-0.55 \pm 0.15 dex, one dex below the upper limits given by other authors for the similar stars CS 22892-052 and BD +17d3248, also enhanced in r-process elements. From the observed present abundances of Th and U in the star, the expected amount of Pb produced by the decay of 232Th, and 238U alone, over 12-15 Gyr is -0.73\pm 0.17 dex. The decay of 235U is more difficult to estimate, but is probably slightly below the contribution of 238U, making the contribution of the 3 actinides only slightly below, or even equal to, the measured abundance. The contribution from the decay of 234U has was not included, for lack of published data. In this sense our determination is a lower limit to the contribution of actinides to lead production. We comment this result, and we note that if a NLTE analysis, not yet possible, doubles our observed abundance, the decay of the 3 actinides will still represent 50 per cent of the total lead, a proportion higher than the values considered so far in the literature.Comment: 4 pages, LateX, A&A Letters Accepte

A General Concept for Consistent Documentation of Computational Analyses

The ever-growing amount of data in the field of life sciences demands standardized ways of high-throughput computational analysis. This standardization requires a thorough documentation of each step in the computational analysis to enable researchers to understand and reproduce the results. However, due to the heterogeneity in software setups and the high rate of change during tool development, reproducibility is hard to achieve. One reason is that there is no common agreement in the research community on how to document computational studies. In many cases, simple flat files or other unstructured text documents are provided by researchers as documentation, which are often missing software dependencies, versions and sufficient documentation to understand the workflow and parameter settings. As a solution we suggest a simple and modest approach for documenting and verifying computational analysis pipelines. We propose a two-part scheme that defines a computational analysis using a Process and an Analysis metadata document, which jointly describe all necessary details to reproduce the results. In this design we separate the metadata specifying the process from the metadata describing an actual analysis run, thereby reducing the effort of manual documentation to an absolute minimum. Our approach is independent of a specific software environment, results in human readable XML documents that can easily be shared with other researchers and allows an automated validation to ensure consistency of the metadata. Because our approach has been designed with little to no assumptions concerning the workflow of an analysis, we expect it to be applicable in a wide range of computational research fields. Database URL: http://deep.mpi-inf.mpg.de/DAC/cmds/pub/pyvalid.zi

Geometry and quantum delocalization of interstitial oxygen in silicon

The problem of the geometry of interstitial oxygen in silicon is settled by proper consideration of the quantum delocalization of the oxygen atom around the bond-center position. The calculated infrared absorption spectrum accounts for the 517 and 1136 cm$^{-1}$ bands in their position, character, and isotope shifts. The asymmetric lineshape of the 517 cm$^{-1}$ peak is also well reproduced. A new, non-infrared-active, symmetric-stretching mode is found at 596 cm$^{-1}$. First-principles calculations are presented supporting the nontrivial quantum delocalization of the oxygen atom.Comment: uuencoded, compressed postscript file for the whole. 4 pages (figures included), accepted in PR

A provably stable and high-order accurate finite difference approximation for the incompressible boundary layer equations

In this article we develop a high order accurate method to solve the incompressible boundary layer equations in a provably stable manner.~We first derive continuous energy estimates,~and then proceed to the discrete setting.~We formulate the discrete approximation using high-order finite difference methods on summation-by-parts form and implement the boundary conditions weakly using the simultaneous approximation term method.~By applying the discrete energy method and imitating the continuous analysis,~the discrete estimate that resembles the continuous counterpart is obtained proving stability.~We also show that these newly derived boundary conditions removes the singularities associated with the null-space of the nonlinear discrete spatial operator.~Numerical experiments that verifies the high-order accuracy of the scheme and coincides with the theoretical results are presented.~The numerical results are compared with the well-known Blasius similarity solution as well as that resulting from the solution of the incompressible Navier Stokes equations

First stars XVI. STIS/HST abundances of heavy-elements in the uranium-rich star CS 31082-001

Detailed abundances of the elements produced by r-process nucleosynthesis in various circumstances are our best observational clues to their origin, since the site(s) of r-element production is(are) still not known with certainty. A small fraction of extremely metal-poor (EMP) stars exhibit excesses of heavy neutron-capture elements produced in the r-process, and CS 31082-001 is among the 4 well-known r-process-enhanced EMP stars. Observations with HST/STIS provide abundances for elements observable only from the UV region. Here we aim to supplement the optical data with abundances from near-UV spectroscopy of the first and second peak of the r-elements, which are crucial to giving insight into the nucleosynthesis of the elements beyond iron. The UVES spectrum provided additional measurements, thereby improving the previous results. The spectra were analyzed with the OSMARCS LTE model atmosphere and with a consistent approach based on the spectrum synthesis code Turbospectrum to derive abundances of heavy elements in CS 31082-001, using updated oscillator strengths from the recent literature. We computed synthetic spectra for all lines of the elements of interest, checking for proper intensities and possible blends. We combined the abundances of heavy elements derived in previous works with the derivation of abundances from all reliable new list of lines, for the first and second peaks of r-elements. We were able to derive new abundances for 23 n-elements, 6 of them - Ge, Mo, Lu, Ta, W, and Re - were not available in previous works, making this star the most complete r-II object studied, with a total of 37 detections of n-capture elements. We also present the first NLTE+3D lead abundance in this star. The results provide improved constraints on the nature of the r-process.Comment: 20 pages, 21 figures, 3 tables. Accepted for publication in Astronomy and Astrophysic