579 research outputs found
X-ray Absorption Fine Structure in Embedded Atoms
Oscillatory structure is found in the atomic background absorption in
x-ray-absorption fine structure (XAFS). This atomic-XAFS or AXAFS arises from
scattering within an embedded atom, and is analogous to the Ramsauer-Townsend
effect. Calculations and measurements confirm the existence of AXAFS and show
that it can dominate contributions such as multi-electron excitations. The
structure is sensitive to chemical effects and thus provides a new probe of
bonding and exchange effects on the scattering potential.Comment: 4 pages plus 2 postscript figures, REVTEX 3.
Critical Point Field Mixing in an Asymmetric Lattice Gas Model
The field mixing that manifests broken particle-hole symmetry is studied for
a 2-D asymmetric lattice gas model having tunable field mixing properties.
Monte Carlo simulations within the grand canonical ensemble are used to obtain
the critical density distribution for different degrees of particle-hole
asymmetry. Except in the special case when this asymmetry vanishes, the density
distributions exhibit an antisymmetric correction to the limiting
scale-invariant form. The presence of this correction reflects the mixing of
the critical energy density into the ordering operator. Its functional form is
found to be in excellent agreement with that predicted by the mixed-field
finite-size-scaling theory of Bruce and Wilding. A computational procedure for
measuring the significant field mixing parameter is also described, and its
accuracy gauged by comparing the results with exact values obtained
analytically.Comment: 10 Pages, LaTeX + 8 figures available from author on request, To
appear in Z. Phys.
Deconvolving Instrumental and Intrinsic Broadening in Excited State X-ray Spectroscopies
Intrinsic and experimental mechanisms frequently lead to broadening of
spectral features in excited-state spectroscopies. For example, intrinsic
broadening occurs in x-ray absorption spectroscopy (XAS) measurements of heavy
elements where the core-hole lifetime is very short. On the other hand,
nonresonant x-ray Raman scattering (XRS) and other energy loss measurements are
more limited by instrumental resolution. Here, we demonstrate that the
Richardson-Lucy (RL) iterative algorithm provides a robust method for
deconvolving instrumental and intrinsic resolutions from typical XAS and XRS
data. For the K-edge XAS of Ag, we find nearly complete removal of ~9.3 eV FWHM
broadening from the combined effects of the short core-hole lifetime and
instrumental resolution. We are also able to remove nearly all instrumental
broadening in an XRS measurement of diamond, with the resulting improved
spectrum comparing favorably with prior soft x-ray XAS measurements. We present
a practical methodology for implementing the RL algorithm to these problems,
emphasizing the importance of testing for stability of the deconvolution
process against noise amplification, perturbations in the initial spectra, and
uncertainties in the core-hole lifetime.Comment: 35 pages, 13 figure
Experimental mathematics on the magnetic susceptibility of the square lattice Ising model
We calculate very long low- and high-temperature series for the
susceptibility of the square lattice Ising model as well as very long
series for the five-particle contribution and six-particle
contribution . These calculations have been made possible by the
use of highly optimized polynomial time modular algorithms and a total of more
than 150000 CPU hours on computer clusters. For 10000 terms of the
series are calculated {\it modulo} a single prime, and have been used to find
the linear ODE satisfied by {\it modulo} a prime.
A diff-Pad\'e analysis of 2000 terms series for and
confirms to a very high degree of confidence previous conjectures about the
location and strength of the singularities of the -particle components of
the susceptibility, up to a small set of ``additional'' singularities. We find
the presence of singularities at for the linear ODE of ,
and for the ODE of , which are {\it not} singularities
of the ``physical'' and that is to say the
series-solutions of the ODE's which are analytic at .
Furthermore, analysis of the long series for (and )
combined with the corresponding long series for the full susceptibility
yields previously conjectured singularities in some , .
We also present a mechanism of resummation of the logarithmic singularities
of the leading to the known power-law critical behaviour occurring
in the full , and perform a power spectrum analysis giving strong
arguments in favor of the existence of a natural boundary for the full
susceptibility .Comment: 54 pages, 2 figure
Studies of Vibrational Properties in Ga Stabilized d-Pu by Extended X-ray Absorption Fine Structure
Temperature dependent extended x-ray absorption fine structure (EXAFS)
spectra were measured for a 3.3 at% Ga stabilized Pu alloy over the range T= 20
- 300 K at both the Ga K-edge and the Pu L_III-edge. The temperature dependence
of the pair-distance distribution widths, \sigma(T) was accurately modeled
using a correlated-Debye model for the lattice vibrational properties,
suggesting Debye-like behavior in this material. We obtain pair- specific
correlated-Debye temperatures, \Theta_cD, of 110.7 +/- 1.7 K and 202.6 +/- 3.7
K, for the Pu-Pu and Ga-Pu pairs, respectively. These results represent the
first unambiguous determination of Ga-specific vibrational properties in PuGa
alloys, and indicate the Ga-Pu bonds are significantly stronger than the Pu-Pu
bonds. This effect has important implications for lattice stabilization
mechanisms in these alloys.Comment: 7 pages, 4 figures, Phys. Rev. B in pres
Space-time evolution of electron cascades in diamond
Here we describe model calculations to follow the spatio-temporal evolution
of secondary electron cascades in diamond. The band structure of the insulator
has been explicitly incorporated into the calculations as it affects
ionizations from the valence band. A Monte-Carlo model was constructed to
describe the path of electrons following the impact of a single electron of
energy E 250 eV. The results show the evolution of the secondary electron
cascades in terms of the number of electrons liberated, the spatial
distribution of these electrons, and the energy distribution among the
electrons as a function of time. The predicted ionization rates (5-13 electrons
in 100 fs) lie within the limits given by experiments and phenomenological
models. Calculation of the local electron density and the corresponding Debye
length shows that the latter is systematically larger than the radius of the
electron cloud. This means that the electron gas generated does not represent a
plasma in a single impact cascade triggered by an electron of E 250 eV energy.
This is important as it justifies the independent-electron approximation used
in the model. At 1 fs, the (average) spatial distribution of secondary
electrons is anisotropic with the electron cloud elongated in the direction of
the primary impact. The maximal radius of the cascade is about 50 A at this
time. As the system cools, energy is distributed more equally, and the spatial
distribution of the electron cloud becomes isotropic. At 90 fs maximal radius
is about 150 A. The Monte-Carlo model described here could be adopted for the
investigation of radiation damage in other insulators and has implications for
planned experiments with intense femtosecond X-ray sources.Comment: 26 pages, latex, 13 figure
Optical to UV spectra and birefringence of SiO and TiO: First-principles calculations with excitonic effects
A first principles approach is presented for calculations of optical --
ultraviolet (UV) spectra including excitonic effects. The approach is based on
Bethe-Salpeter equation calculations using the \textsc{NBSE} code combined with
ground-state density-functional theory calculations from the electronic
structure code \textsc{ABINIT}. Test calculations for bulk Si are presented,
and the approach is illustrated with calculations of the optical spectra and
birefringence of -phase SiO and the rutile and anatase phases of
TiO. An interpretation of the strong birefringence in TiO is presented.Comment: 8 figure
Correlated local distortions of the TlO layers in TlBaCuO: An x-ray absorption study
We have used the XAFS (x-ray-absorption fine structure) technique to
investigate the local structure about the Cu, Ba, and Tl atoms in orthorhombic
Tl-2201 with a superconducting transition temperature T=60 K. Our results
clearly show that the O(1), O(2), Cu, and Ba atoms are at their ideal sites as
given by the diffraction measurements, while the Tl and O(3) atoms are more
disordered than suggested by the average crystal structure. The Tl-Tl distance
at 3.5 \AA{ } between the TlO layers does not change, but the Tl-Tl distance at
3.9 \AA{ } within the TlO layer is not observed and the Tl-Ba and Ba-Tl peaks
are very broad. The shorter Tl-O(3) distance in the TlO layer is about 2.33
\AA, significantly shorter than the distance calculated with both the Tl and
O(3) atoms at their ideal sites ( 0 or ). A model based
on these results shows that the Tl atom is displaced along the
directions from its ideal site by about 0.11 \AA; the displacements of
neighboring Tl atoms are correlated. The O(3) atom is shifted from the $4e$
site by about 0.53 \AA{ } roughly along the directions. A comparison of
the Tl L-edge XAFS spectra from three samples, with T=60 K, 76 K,
and 89 K, shows that the O environment around the Tl atom is sensitive to T
while the Tl local displacement is insensitive to T and the structural
symmetry. These conclusions are compared with other experimental results and
the implications for charge transfer and superconductivity are discussed. This
paper has been submitted to Phys. Rev. B.Comment: 20 pages plus 14 ps figures, REVTEX 3.
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