Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure
Description
A self-consistent real-space multiple-scattering (RSMS) approach for calculations of x-ray-absorption near-edge structure (XANES) is presented and implemented in an ab initio code applicable to arbitrary aperiodic or periodic systems. This approach yields a quantitative interpretation of XANES based on simultaneous, self-consistent-field (SCF) calculations of local electronic structure and x-ray absorption spectra, which include full multiple scattering from atoms within a small cluster and the contributions of high-order MS from scatterers outside that cluster. In addition, the code includes a SCF estimate of the Fermi energy and an account of orbital occupancy and charge transfer. We also present a qualitative, scattering-theoretic interpretation of XANES. Sample applications are presented for cubic BN, UF6, Pu hydrates, and distorted PbTiO3. Limitations and various extensions are also discussed.
Files
article.pdf
Files
(230.5 kB)
Name | Size | Download all |
---|---|---|
md5:889040b36f401ed446e35cd4f83f734f
|
230.5 kB | Preview Download |