Related papers: Theoretical X-Ray Absorption Debye-Waller Factors
In finite-volume-based flow simulations, absorbing layers are widely used to reduce pressure wave reflections at boundaries of the computational domain. A disadvantage of absorbing layers is that they contain case-dependent parameters; thus…
In this study, we applied Bayesian inference for extended X-ray absorption fine structure (EXAFS) to select an appropriate basis from among Fourier, wavelet and advanced Fourier bases, and we extracted a radial distribution function (RDF)…
Accurate, non-contact temperature measurement with high spatial resolution is essential for understanding thermal behavior in integrated nanoscale devices and heterogeneous interfaces. However, existing techniques are often limited by the…
The lattice vibrations are determined in the quasi-harmonic approximation for elemental Au and Cu to twice their normal density by first-principles electronic band-structure calculations. It is found for these materials that the important…
We present a measurement protocol and a data reduction workflow for obtaining single-crystal X-ray total-scattering datasets that capture both Bragg-peak and diffuse scattering intensities on an absolute (electrons2/atom) scale. We further…
Using supersymmetry calculations and random matrix simulations, we studied the decay of the average of the fidelity amplitude f_epsilon(tau)=<psi(0)| exp(2 pi i H_epsilon tau) exp(-2 pi i H_0 tau) |psi(0)>, where H_epsilon differs from H_0…
The dynamical scattering theory is developed for the Laue diffraction of the M\"{o}ssbauer rays and x-rays, whose angular distribution is comparable with the diffraction angular range. Both the Rayleigh and the resonant nuclear scattering…
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy…
Ultrafast diffraction is the cutting-edge technique to extract the atomic temperature at femtosecond timescales, and further related quantities - in particular, electron-phonon coupling strength at elevated electronic temperatures. The…
The time dependency of the diffusion coefficient of particles in porous media is an efficient probe of their geometry. The analysis of this quantity, measured e.g. by nuclear magnetic resonance (PGSE-NMR), can provide rich information…
Periodic nanostructures are fundamental elements in optical instrumentation as well as basis structures in integrated electronic circuits. Decreasing sizes and increasing complexity of nanostructures have made roughness a limiting parameter…
Analysis of extended X-ray absorption fine structure (EXAFS) data by the use of sparse modeling is presented. We consider the two-body term in the n-body expansion of the EXAFS signal to implement the method, together with calculations of…
Combining a precise ab initio electron band structure calculation of the TiO2 rutile structure with the temperature evolution of the Ti mean-square displacements, we reproduce a puzzling temperature increase of the electric field gradient…
In this paper, we introduce a novel, adapted approach for computing gas adsorption properties in porous materials. We analyze the Dubinin-Polanyi's adsorption model and investigate various frameworks to estimate its required essential…
A scheme for analyzing Thomson scattering of x-rays by warm dense matter, based on the average-atom model, is developed. Emphasis is given to x-ray scattering by bound electrons. Contributions to the scattered x-ray spectrum from elastic…
We show that the method of calculations of the Debye-Waller factors for IC structures by J.D. Axe, Phys. Rev. (1971), B 21, 4181, is not applicable for such calculations. The set of variables, which should be used for such calculations, is…
The hard x-ray gamma-ray absorption by cylindrically symmetric U-238 test objects is studied by means of gamma-ray transmission measurements. To make a precise comparison between the theoretically modelled values and the absorption…
Structure factors describe how incident radiation is scattered from materials such as silicon and germanium and characterize the physical interaction between the material and scattered particles. We use neutron pendell\"{o}sung…
The spread of valence band Wannier functions in semiconductors and insulators is a characteristic property that gives a rough estimation of how insulating is the material. We elaborate that the gauge-invariant part of the spread can be…
On approaching the glass transition, the microscopic kinetic unit spends increasing time rattling in the cage of the first neighbours whereas its average escape time, the structural relaxation time $\tau_\alpha$, increases from a few…