769 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.
Cumulant expansion for phonon contributions to the electron spectral function
We describe an approach for calculations of phonon contributions to the
electron spectral function, including both quasiparticle properties and
satellites. The method is based on a cumulant expansion for the retarded
one-electron Green's function and a many-pole model for the electron
self-energy. The electron-phonon couplings are calculated from the Eliashberg
functions, and the phonon density of states is obtained from a Lanczos
representation of the phonon Green's function. Our calculations incorporate ab
initio dynamical matrices and electron-phonon couplings from the density
functional theory code ABINIT. Illustrative results are presented for several
elemental metals and for Einstein and Debye models with a range of coupling
constants. These are compared with experiment and other theoretical models.
Estimates of corrections to Migdal's theorem are obtained by comparing with
leading order contributions to the self-energy, and are found to be significant
only for large electron-phonon couplings at low temperatures
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
We assess the validity of various exchange-correlation functionals for
computing the structural, vibrational, dielectric, and thermodynamical
properties of materials in the framework of density-functional perturbation
theory (DFPT). We consider five generalized-gradient approximation (GGA)
functionals (PBE, PBEsol, WC, AM05, and HTBS) as well as the local density
approximation (LDA) functional. We investigate a wide variety of materials
including a semiconductor (silicon), a metal (copper), and various insulators
(SiO -quartz and stishovite, ZrSiO zircon, and MgO periclase).
For the structural properties, we find that PBEsol and WC are the closest to
the experiments and AM05 performs only slightly worse. All three functionals
actually improve over LDA and PBE in contrast with HTBS, which is shown to fail
dramatically for -quartz. For the vibrational and thermodynamical
properties, LDA performs surprisingly very good. In the majority of the test
cases, it outperforms PBE significantly and also the WC, PBEsol and AM05
functionals though by a smaller margin (and to the detriment of structural
parameters). On the other hand, HTBS performs also poorly for vibrational
quantities. For the dielectric properties, none of the functionals can be put
forward. They all (i) fail to reproduce the electronic dielectric constant due
to the well-known band gap problem and (ii) tend to overestimate the oscillator
strengths (and hence the static dielectric constant)
Local environment of Nitrogen in GaN{y}As{1-y} epilayers on GaAs (001) studied using X-ray absorption near edge spectroscopy
X-ray absorption near-edge spectroscopy (XANES) is used to study the N
environment in bulk GaN and in GaN{y}As{1-y} epilayers on GaAs (001), for y
\~5%. Density-functional optimized structures were used to predict XANES via
multiple-scattering theory. We obtain striking agreement for pure GaN. An alloy
model with nitrogen pairs on Ga accurately predicts the threshold energy, the
width of the XANES ``white line'', and features above threshold, for the given
X-ray polarization. The presence of N-pairs may point to a role for molecular
N_2 in epitaxial growth kinetics.Comment: Four pages (PRL style) with two 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
Preparation, structural characterisation and antibacterial properties of Ga-doped sol-gel phosphate-based glass
A sol-gel preparation of Ga-doped phosphate-based glass with potential application in antimicrobial devices has been developed. Samples of composition (CaO)(0.30)(Na2O)(0.20-x) (Ga2O3) (x) (P2O5)(0.50) where x = 0 and 0.03 were prepared, and the structure and properties of the gallium-doped sample compared with those of the sample containing no gallium. Analysis of the P-31 MAS NMR data demonstrated that addition of gallium to the sol-gel reaction increases the connectivity of the phosphate network at the expense of hydroxyl groups. This premise is supported by the results of the elemental analysis, which showed that the gallium-free sample contains significantly more hydrogen and by FTIR spectroscopy, which revealed a higher concentration of -OH groups in that sample. Ga K-edge extended X-ray absorption fine structure and X-ray absorption near-edge structure data revealed that the gallium ions are coordinated by six oxygen atoms. In agreement with the X-ray absorption data, the high-energy XRD results also suggest that the Ga3+ ions are octahedrally coordinated with respect to oxygen. Antimicrobial studies demonstrated that the sample containing Ga3+ ions had significant activity against Staphylococcus aureus compared to the control
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