A New Approach to Full Multiple-Scattering XAFS Calculation

概要

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A new efficient multiple-scattering theory is proposed to study XAFS spectra, which is based onpartitioning rnethod developed by one of the atrthors. This naethod includes important mtrltiple-scatterings in infinite order, which is similar to the finite path-by-path approach. We also obtainsome syrnrnetric relations and recurrence forrnulas of free electron propagators G??t to savethe storage memory. Some illustrative examples are shown. For small systerns the partial SLIIIIconvergence is easily attained, however the efficiency is not so rernarkable cormpared with thecorresponding full multiple scattering calculation. The partial sum convergence is rather slowfor large closely packed systems such as iron crystals, however it is accelerated by use of' darnpingeffects of photoelectron waves; the cotnputation time is only about 5% of' that by the full naultiplescattering calculation for a cluster with 27 Fe atonas. However the damping efl'ects play a minorrole for loosely packed system such as 81 crystals.
社団法人日本物理学会の論文
1997-01-15