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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.66: Poster
Montag, 17. März 2025, 18:30–20:30, P1
Relation between the electronic structure and X-ray absorption spectra discussed using multiple-scattering formalism — Hubert Ebert1, •Sergiy Mankovsky1, and Jan Minar2 — 1LMU of Munich, 81377 Munich, Germany — 2University of West Bohemia, Pilzen, Czech Republic
Recently, the concept of crystal orbital overlap population (COOP) has been reconsidered [1] based on the finite difference method (FDM), representing the calculated x-ray absorption spectra (XAS) in terms crystal orbital overlap population functions. This allows to reveal the correlation between XAS and the formation of the bonding/antibonding states in solids. Following the idea suggested in Ref. [1], we demonstrate that this relation can be investigated in a very efficient way using the multiple scattering formalism for electronic structure calculations. In this representation, both, the density of states and the x-ray absorption function are determined by the site-diagonal scattering path operator τ00(E) which can be expressed as τ00(E) = t0 + ∑n τ0n(E) Gn0(E) t0, in terms of the single-site scattering matrix t0, the site-off-diagonal operators τ0n(E), and the structural Green function Gn0(E). The second term determines in a pair-wise resolved way the fine structure of the electron density of states (DOS) n(E) as well as the XAS absorption coefficient µ(E). The DOS and the normalized x-ray absorption coefficient are calculated for several representative systems and discussed in line with the idea of the COOP concept.
[1] M. Diaz-Lopez, et al., J. Phys. Chem. A 124, 6111 (2020)
Keywords: XAS; DOS; electronic structure