Self-consistent EXAFS PDF Projection Method by Matched Correction of Fourier Filter Signal Distortion

Journal Article · Fri Feb 02 00:00:00 EST 2007 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2644454· OSTI ID:21054575

Lee, Jay Min ^[1]; Yang, Dong-Seok ^[2]

---

1. Beamline Research Division, Pohang Accelerator Laboratory, POSTECH, 790-784 (Korea, Republic of)
2. School of Science Education, Chungbuk National University, 361-763 (Korea, Republic of)

Inverse problem solving computation was performed for solving PDF (pair distribution function) from simulated data EXAFS based on data FEFF. For a realistic comparison with experimental data, we chose a model of the first sub-shell Mn-0 pair showing the Jahn Teller distortion in crystalline LaMnO3. To restore the Fourier filtering signal distortion, involved in the first sub-shell information isolated from higher shell contents, relevant distortion matching function was computed initially from the proximity model, and iteratively from the prior-guess during consecutive regularization computation. Adaptive computation of EXAFS background correction is an issue of algorithm development, but our preliminary test was performed under the simulated background correction perfectly excluding the higher shell interference. In our numerical result, efficient convergence of iterative solution indicates a self-consistent tendency that a true PDF solution is convinced as a counterpart of genuine chi-data, provided that a background correction function is iteratively solved using an extended algorithm of MEPP (Matched EXAFS PDF Projection) under development.

• OSTI ID: 21054575
• Journal Information: AIP Conference Proceedings, Vol. 882, Issue 1; Conference: XAFS13: 13. international conference on X-ray absorption fine structure, Stanford, CA (United States), 9-14 Jul 2006; Other Information: DOI: 10.1063/1.2644454; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ABSORPTION SPECTROSCOPY
ALGORITHMS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
CONVERGENCE
CORRECTIONS
DISTRIBUTION FUNCTIONS
FILTERS
FINE STRUCTURE
INTERFERENCE
ITERATIVE METHODS
JAHN-TELLER EFFECT
LANTHANUM COMPOUNDS
MANGANATES
MATHEMATICAL SOLUTIONS
SIGNAL DISTORTION
X-RAY SPECTROSCOPY