000001936 001__ 1936
000001936 005__ 20190730173233.0
000001936 02470 $$2DOI$$a10.1016/j.cpc.2018.06.009
000001936 037__ $$aARTICLE-2019-057
000001936 041__ $$aeng
000001936 245__ $$aTorricelli: A software to determine atomic spatial distributions from normal incidence x-ray standing wave data
000001936 260__ $$bElsevier$$c2019
000001936 269__ $$a2019
000001936 336__ $$aArticles
000001936 520__ $$aWe introduce a software, Torricelli, for the analysis of normal incidence x-ray standing wave data. In particular, given the experimental x-ray reflectivity and photoelectron yield of a data set (photon energy scan), Torricelli provides the corresponding structural parameters. The algorithm and equations on which Torricelli is based are explained here in detail. In particular, the model of the experimental reflectivity takes into account the theoretical reflectivity of the double crystal monochromator as well as the sample crystal, and a Gaussian broadening to account for mosaicity and photon energy spread. If statistical errors are provided together with the photoelectron yield data, these are propagated to produce the statistical errors of the structural parameters. For a more accurate analysis, angle-dependent correction parameters specific to the photoemission process, also beyond the dipole approximation, can be taken into account, especially in the case of non-perfect normal incidence. The obtained structural parameters can be compared, averaged, and displayed in an Argand diagram, along with statistical error bars.
000001936 546__ $$aEnglish
000001936 6531_ $$aNormal incidence x-ray standing wave
000001936 6531_ $$aPhotoelectron spectroscopy
000001936 6531_ $$aDynamical x-ray diffraction theory
000001936 6531_ $$aSemi-classical theory of light matter interaction
000001936 6531_ $$aFirst-order perturbation theory
000001936 6531_ $$aDipole approximation
000001936 6531_ $$aDipole–quadrupole approximation
000001936 655__ $$aOther
000001936 690__ $$aComputational techniques
000001936 690__ $$aTheory and simulation
000001936 690__ $$aExternal experiment
000001936 7001_ $$aBocquet, F.C.
000001936 7001_ $$aMercurio, G.
000001936 7001_ $$aFranke, M.
000001936 7001_ $$avan Straaten, G.
000001936 7001_ $$aWeiß, S.
000001936 7001_ $$aSoubatch, S.
000001936 7001_ $$aKumpf, C.
000001936 7001_ $$aTautz, F.S.
000001936 773__ $$j235$$pComput. Phys. Commun.$$q502-513$$tComputer Physics Communications
000001936 790__ $$aEuXFEL staff
000001936 790__ $$aOther
000001936 85641 $$uhttps://www.sciencedirect.com/science/article/pii/S0010465518302170
000001936 8560_ $$flaura.outterside@xfel.eu
000001936 8564_ $$uhttps://xfel.tind.io/record/1936/files/s41467-018-06743-8.pdf$$s1247212
000001936 900__ $$aInstrument SCS
000001936 980__ $$aARTICLE