Related papers: Dopant site occupancy determined by core-loss-filt…
High-density structures of sub-surface phosphorus dopants in silicon continue to garner interest as a silicon-based quantum computer platform, however, a much-needed confirmation of their dopant arrangement has been lacking. In this work,…
The use of differential phase contrast (DPC) in scanning transmission electron microscopy (STEM) has shown much promise for directly investigating the functional properties of a material system, leveraging the natural coupling between the…
The elastic scattering of twisted electrons by diatomic molecules is studied within the framework of the non-relativistic first Born approximation. In this process, the coherent interaction of incident electrons with two molecular centers…
The Optimized Perturbation Theory (OPT) method, at finite temperature and finite chemical potential, is applied to the field theory model for polyacetylene. The critical dopant concentration in trans-polyacetylene is evaluated and compared…
We systematically investigate the photoexcited (PE) quasi-particle (QP) relaxation and low-energy electronic structure in electron doped Ba(Fe_{1-x}Co_{x})_{2}As_{2} single crystals as a function of Co doping, 0<= x <=0.11. The evolution of…
The density distributions of $^{10}$Be and $^{11}$Be nuclei obtained within the quantum Monte Carlo (QMC) model and the generator coordinate method (GCM) are used to calculate the microscopic optical potentials (OPs) and cross sections of…
Ultrafast-optical-pump -- structural-probe measurements, including ultrafast electron and x-ray scattering, provide direct experimental access to the fundamental timescales of atomic motion, and are thus foundational techniques for studying…
We investigate the potential of mutual scattering, i.e., light scattering with multiple properly phased incident beams, as a method to extract structural information from inside an opaque object. In particular, we study how sensitively the…
We propose a new scanning transmission electron microscopy (STEM) technique that can realize the three-dimensional (3D) characterization of vacancies, lighter and heavier dopants with high precision. Using multislice STEM imaging and…
Pattern formation in a two-dimensional system of rod-like particles has been simulated using a lattice approach. Rod-like particles were modelled as linear $k$-mers of two mutually perpendicular orientations ($k_x$- and $k_y$-mers) on a…
This paper explores optimal methods for obtaining one-dimensional (1D) powder pattern intensities from two-dimensional (2D) planar detectors with good estimates of their standard deviations. We describe methods to estimate uncertainties…
We study mechanisms of control of charge state and concentration of different point defects in doped insulating crystals. The approach is based on the density functional theory calculations. We apply it to the problem of obtaining of…
Core-shell electrode particle designs offer a route to improved lithium-ion battery performance. However, they are susceptible to mechanical damage such as fracture and debonding, which can significantly reduce their lifetime. Using a…
The accurate determination of the position-dependent energy fluence rate of scattered light (which is proportional to the energy density) is crucial to the understanding of transport in anisotropically scattering and absorbing samples, such…
One of the primary uses for transmission electron microscopy (TEM) is to measure diffraction pattern images in order to determine a crystal structure and orientation. In nanobeam electron diffraction (NBED) we scan a moderately converged…
We describes a new approach for performing quantitative structure-factor analysis and density measurements of liquids using x-ray diffraction with a pink-spectrum x-ray source. The methodology corrects for the pink beam effect by performing…
We report on the highest precision yet achieved in the measurement of the polarization of a low energy, $\mathcal{O}$(1 GeV), electron beam, accomplished using a new polarimeter based on electron-photon scattering, in Hall~C at Jefferson…
Short-pulse intense lasers have the potential to model extreme astrophysical environments in laboratories. Although there are diagnostics for energetic electrons and ions resulting from laser-plasma interactions, the diagnostics to measure…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…