Speakers
Prof.
Christopher Thomas Chantler
(University of Melbourne)Dr
Jay D Bourke
(U Melbourne)
Description
We present the new computational package FDMX; a full-potential code for accurate robust calculations of x-ray absorption fine structure across all energies from below the edge to the smooth atom-like absorption region.
Full-potential modeling of condensed matter systems is a critical tool for analysis of x-ray absorption near-edge structure (XANES) spectra [1,2]. Despite demonstrated advantages in the low-energy regime [3], these tools are still not generally applied to EXAFS analysis.
We present here the new package FDMX, a development of the Finite Difference Method for Near-Edge Structure (FDMNES) package [2], for use in the calculation of extended XAFS spectra. FDMX features new implementations of thermal and electron scattering parameters [4], core-hole and outer-shell absorption effects.
FDMX calculates high-accuracy XAFS spectra for large energy ranges in both elemental and complex molecular systems. Material parameters such as bond lengths, electron inelastic mean free paths [5], and Debye-Waller factors [6] may be extracted using full-potential modeling.
[1] P Blaha etal., Comput. Phys. Commun. 59 339 (1990)
[2] Y Joly, Phys. Rev. B 63 125120 (2001)
[3] JL Glover, CT Chantler, AV Soldatov, G Smolentsez and MC Feiters, AIP Conf. Proc. 882(2007)625
[4] JD Bourke, CT Chantler, J. Phys. Chem. Lett. 6(2015)314
[5] JD Bourke, CT Chantler, Phys. Rev. Lett. 104(2010)206601
[6] LJ Tantau, CT Chantler, JD Bourke, MT Islam, AT Payne, NA Rae, CQ Tran, J. Phys.Condens.Mat.27(2015)266301
Keywords | FDMX FDMNES XAS full-potential thermal parameters |
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Primary author
Dr
Jay D Bourke
(U Melbourne)
Co-author
Prof.
Christopher Thomas Chantler
(University of Melbourne)