Theory of X-ray absorption spectroscopy: a microscopic Bloch equation approach for two-dimensional solid states

2022/12/09 by Dominik Christiansen, Malte Selig, Christiansen, Dominik +4 · 1 citation
Physics and Astronomy · Materials Science · #X-ray Spectroscopy and Fluorescence Analysis #Magnetism in coordination complexes #Advanced Chemical Physics Studies

paper · pdf · doi:10.48550/arxiv.2212.04727

Abstract

We develop a self-consistent Maxwell-Bloch formalism for the interaction of X-rays with two-dimensional crystalline materials by incorporating the Bloch theorem and Coulomb many-body interaction. This formalism is illustrated for graphene, by calculating the polarization-dependent XANES, formulating expressions for the radiative and Meinter-Auger recombination of core-holes, and the discussion of microscopic insights into the spectral oscillations of EXAFS beyond point scattering theory. In particular, the correct inclusion of lattice periodicity in our evaluation allows us to assign so far uninterpreted spectral features in the Fourier transformed EXAFS spectrum.

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• XANES absorption spectra of penta-graphene and penta-SiC2 with different terminations: a computational study

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