Related papers: Theoretical X-Ray Absorption Debye-Waller Factors
Ab initio calculations based on the Density Functional Theory are used to show that the Debye frequency is a linear function of density to a high accuracy for several elemental solids at pressures (at least) up to 360 GPa. This implies that…
The findings of X-ray and neutron scattering experiments on amorphous systems are interpreted within the framework of the theory of Euclidean random matrices. This allows to take into account the topological nature of the disorder, a key…
Absorption yields an additional exponential decay in open quantum systems which can be described by shifting the (scattering) energy E along the imaginary axis, E+i\hbar/2\tau_{a}. Using the random matrix approach, we calculate analytically…
The combination of Maxwell and X-ray Bloch equations forms an appropriate framework to describe ultrafast time-resolved X-ray experiments on attosecond time scale in crystalline solids. However, broadband experiments such as X-ray…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
He atom scattering has been demonstrated to be a sensitive probe of the electron-phonon interaction parameter $\lambda$ at metal and metal-overlayer surfaces. Here it is shown that the theory linking $\lambda$ to the thermal attenuation of…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
Atom scattering is becoming recognized as a sensitive probe of the electron-phonon interaction parameter $\lambda$ at metal and metal-overlayer surfaces. Here, the theory is developed linking $\lambda$ to the thermal attenuation of atom…
We introduce a new transfer matrix method for calculating the thermodynamic properties of random-tiling models of quasicrystals in any number of dimensions, and describe how it may be used to calculate the phason elastic properties of these…
The existence of ionized X-ray absorbing layers of gas along the line of sight to the nuclei of Seyfert galaxies is a well established observational fact. This material is systematically outflowing and shows a large range in parameters.…
Using density functional theory (DFT) methods, we have calculated X-ray absorption spectroscopy (XAS) and X-ray circular dichroism (XMCD) spectra in bulk and thin films of Fe$_3$GeTe$_2$, CrI$_3$, and CrGeTe$_3$. DFT+$U$ methods are…
Following the recently accumulated information on the vibrational properties of the Cu(001) surface acquired through single- and multiphonon He atom scattering experiments and the concomitant theoretical investigations, we have reexamined…
We present a theory of vibrational modulation of two-dimensional coherent Fourier transformed electronic spectra. Based on an expansion of the system's energy gap correlation function in terms of Huang-Rhys factors, we explain the…
The leading order "temperature" of a dense two dimensional granular material fluidised by external vibrations is determined. An asymptotic solution is obtained where the particles are considered to be elastic in the leading approximation.…
We develop a first-principles approach to compute infrared (IR) vibrational absorption and Raman scattering spectra with excitonic effects included. Our method is based on a perturbative expansion of electron-phonon and electron-light…
We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states based on the Gunnarsson-Lundqvist theorem. Within this…
Collecting and analysing X-ray photons over either spatial or temporal scales encompassing varying optical depth values requires knowledge about the optical depth distribution. In the case of sufficiently broad optical depth distribution,…
Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal…
The possibility of asymmetric absorption and reflection for flexural waves is demonstrated though analytical and numerical examples. We focus on the 1D case of flexural motion of a beam and consider combinations of point scatterers which…
We study the absorption of a minimally coupled scalar in the gravitational background created by a stack of near-extremal black three-branes, and more generally by M2, M5 and Dp branes. The absorption probability has the form P(l) = P_0(l)…