Мақола

Multiple-scattering calculations of x-ray-absorption spectra

S. I. ZabinskyDepartment of Physics, University of Washington, Seattle, Washington 98195J. J. RehrDepartment of Physics, University of Washington, Seattle, Washington 98195A. L. AnkudinovDepartment of Physics, University of Washington, Seattle, Washington 98195R. C. AlbersDepartment of Physics, University of Washington, Seattle, Washington 98195Michael J. EllerDepartment of Physics, University of Washington, Seattle, Washington 98195

1995en

ABI

Аннотация

A high-order multiple-scattering (MS) approach to the calculation of polarized x-ray-absorption spectra, which includes both x-ray-absorption fine structure and x-ray-absorption near-edge structure, is presented. Efficient calculations in arbitrary systems are carried out by using a curved-wave MS path formalism that ignores negligible paths, and has an energy-dependent self-energy and MS Debye-Waller factors. Embedded-atom background absorption calculations on an absolute energy scale are included. The theory is illustrated for metallic Cu, Cd, and Pt. For these cases the MS expansion is found to converge to within typical experimental accuracy, both to experiment and to full MS theories (e.g., band structure), by using only a few dozen important paths, which are primarily single-scattering, focusing, linear, and triangular.

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Идентификаторлар

DOI: 10.1103/physrevb.52.2995

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