1,281 research outputs found
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
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
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 Ìfâs Constructive Type Theory to privative modification, which is characteristic of natural language; the third reason is to sketch a positive characterization of privation
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, , and the Curie temperature 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 ( 1ps)
extending up to 15 atomic shells. Above 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 (), 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 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
dimensions. Then a theorem, new in and 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
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
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 bands in their position, character, and isotope
shifts. The asymmetric lineshape of the 517 cm peak is also well
reproduced. A new, non-infrared-active, symmetric-stretching mode is found at
596 cm. 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
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
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