Abstract
For crystalline iron, it has been shown that the approximation of the spherical photoelectron wave by a plane wave causes systematic errors. Shell-dependent energy shifts E 0 up to 10 eV are necessary to correct these errors of the plane-wave SSCA (small-scattering-centre approximation). An analytical expression E 0( R) is given which can be used as preinformation in the analysis of an experimental EXAFS spectrum. Consequently, the great number of free parameters, especially the “dummy” energy zeros for different coordination shells at a distance R, can be reduced drastically. Furthermore, two approximations within the curved-wave theory, MSSCA (modified small-scattering-centre approximation) and RAME (reduced angular momentum expansion), that partially correct the systematic E 0 errors are proposed.
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