Ab-initio calculation of CDB spectra - a case study on transition metals

13th International Workshop on Slow Positron Beam Techniques and Applications

Reiner, M.^1,2 ; Gigl, T.^1,2 ; Hugenschmidt, C.^1,2

Technische Universität München, Physik-Department, Lehrstuhl E21, James-Franck-Straße, D-85748 Garching Germany, Germany^1

Technische Universität München, Forschungs-Neutronenquelle Heinz Maier-Leibnitz, Lichtenbergstraße 1, D-85748 Garching, Germany^2

关键词: Ab initio calculations;    Atomic superposition methods;    Doppler;    Doppler broadening spectroscopy;    Electron wavefunctions;    Element specific;    High reliability;    Simple approach;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/505/1/012025/pdf
DOI  :  10.1088/1742-6596/505/1/012025

来源: IOP

【 摘 要 】

Experimental results of Coincident Doppler Broadening Spectroscopy (CDBS) in Si, Cr, Ni, Cu, Pt and Au references were compared with ab-initio calculations. These calculations were performed by use of the MIKA Doppler software package, which is provided for the community by Aalto University. This software calculates electron wavefunctions by an atomic superposition method. It is shown that despite this simple approach, the element specific information obtained by CDBS can be calculated with high reliability for the examined elements.