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Submitted on 1 Jan 1986
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IMPROVED DETERMINATION OF
BACKSCATTERING AMPLITUDE AND PHASE SHIFT FUNCTIONS
A. Mckale, S.-K. Chan, B. Veal, A. Paulikas, G. Knapp
To cite this version:
A. Mckale, S.-K. Chan, B. Veal, A. Paulikas, G. Knapp. IMPROVED DETERMINATION OF
BACKSCATTERING AMPLITUDE AND PHASE SHIFT FUNCTIONS. Journal de Physique Col-
loques, 1986, 47 (C8), pp.C8-55-C8-62. �10.1051/jphyscol:1986808�. �jpa-00225992�
JOURNAL DE PHYSIQUE
Colloque C8, supplgment au n o 12, Tome 47, dgcembre 1986
IMPROVED DETERMINATION OF BACKSCATTERING AMPLITUDE AND PHASE SHIFT FUNCTIONS(
1 )A.G. MCKALE(*), S.-K. CHAN, B.W. VEAL, A.P. PAULIKAS and G. S. KNAPP*
Materials Science Division, Argonne National Laboratory, Argonne. XL 60439, U.S.A.
'surface Science Laboratories, 465 National Avenue, Mountain View, CA 94043, U.S.A.
Abstract
Procedures for analysis of EXAFS data require knowledge of the phase shift and amplitude functions, @(k) and B(k). We present procedures to obtain these func- tions, both experimentally and theoretically, that overcome limitations in presently available methods. A procedure is described that allows for the use of crystallo- graphically complex materials to serve as standards in the experimental determina- tion of @(k) and B(k). Also we present a convenient algorithm, that uses the full curved wave formalism, to determine the functions theoretically. Improved results are obtained, particularly at low k. We illustrate the use of these procedures with a study of the 3d transition metals.
Introduction
The FXAFS technique has proven to be an extremely powerful probe of dcroscopic local structure. However, presently available data analysis procedures seriously limit its applicability. In order to obtain the desired structural parameters, knowledge of backscattering amplitude and phase functions, B(k) and b(k), is re- quired. The accuracy with which structural parameters can be obtained is limited by the accuracy of these functions. B(k) and b(k) can be determined both experimen- tally and theoretically. Use of the plane wa e (PW) approximation limits computa- tional accuracy, especially at small k ( ( 4 A-'). For computation at small k, a full curved-wave (CW) formalism is required. General use of the formalism has been hampered by its complexity and the need for separate calculations for each material studied. We have recast the curved wave formalism into the traditional plane wave form. Using partial-wave phase shifts from atomic calculations, we obtain redefined phase shift and amplitude functions, @(k,kR) and B(k,kR). Because these functions have only weak R dependence, they can be used to analyze experimental spectra with existing plane wave type codes.
An unknown spectrum can also be analyzed using @(k) and B(k) extracted from the experimental spectrum of a chemically similar compound of known structure. Experi- mental determination of these functions was previously limited to those materials
("work supported by the U.S. Department of Energy. BES-Materials Sciences. under contract W-31-109-Eng-38
( 2 ) ~ l s 0 at the Department of Physics and Astronomy, Northwestern University. Evanston. IL 60201.
Work performed at* Argonne National Laboratory while a Laboratory-Graduate Thesis Program
Participant. Program administered by the Argonne Division of Educational Programs with funding from the U.S. Department of Energy.