X-ray scattering factors computed from numerical Hartree–Fock wave functions

Abstract

This report was prepared as an account of Government sponsored work. Neither the United States, nor the Commission, nor any person acting on behalf of the Commission: A. Makes any warranty or representation, expressed or implied, with respect to the accuracy, completaness, or urrefuh?ess of the information colltained in this report, or that the m e of any information, appnratua, method, or process disclosed in this report m y not infringe priwtely owned rlghb; or B. Assumes any liabilities with respect to the uue of, or for damages resulting from the use of any information, apparatus, method, or process disclosed in this report. As used in the above. " p e r m acting on behalf of the Commieeion'* includes any employee or contractor of the Commiseion, or employee of such contractor, to the extent that suoh employee or contractor of the Commission. or employee of such contractor preparee, disllemlnntes, o r provides access to, any information purmmt Q hie emplo~went or contract with the Commieelon, or his employment wlth swh WntraLWr.

Crystal structure and band structure calculations of and

“…The Patterson method [14] confirmed the proposed coordinates. The positional and thermal displacement parameters (anisotropic except for sulfur in Pbl/3TaS2) were refined on Fo with full-matrix least-squares procedures (CRYLSQ [15]) minimizing the function Q = ~h [w(IFol-k]Fcl)2]" Neutral atom scattering factors [16] were used and anomalous dispersion factors [17] were included in Pc. Among the low-angle reflections, no corrections for secondary extinction was necessary.…”

udkm1Dsim—A simulation toolkit for 1D ultrafast dynamics in condensed matter

“…[14] The values of f (q z , E) are automatically loaded and calculated from the according parameter files by the udkm1Dsim toolbox for each atom/ion for a given E and q z and the reader may refer to the documentation of the atomBase class for further details. In order to account for the polarization of the Xrays one has to introduce a θ-dependent polarization factor P (θ) in kinematical and dynamical XRD calculations given by: [8] …”

An X-ray scattering beamline for studying dynamics

“…a cryostat for low temperature work, or high field work, or a pressure cell) are included in the present design: some sample stages can accept a load up to ϳ200 kg, and the clearance at the sample can be Table 2 Parameters for Si back-reflections near room temperature. Note that this has been calculated based on [34,35] using code based on [36]. However, the form factors in [34] extend only to momentum transfers Ͻ19 Å Ϫ1 so these values are extrapolated.…”