Benchmark Results and Theoretical Treatments for Valence-to-Core X-ray Emission Spectroscopy in Transition Metal Compounds

C.P. Schwartz; D.G. Prendergrast; D.R. Mortensen; G.T. Seidler; J.J. Kas; Niranjin Govind; Sri Pemmaraju

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Benchmark Results and Theoretical Treatments for Valence-to-Core X-ray Emission Spectroscopy in Transition Metal Compounds

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arxiv 1706.09054 v1 pith:XQELMPIY submitted 2017-06-27 cond-mat.mtrl-sci

D.R. Mortensen , G.T. Seidler , J.J. Kas , Niranjin Govind , C.P. Schwartz , Sri Pemmaraju , D.G. Prendergrast This is my paper

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We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with several existing theoretical treatments. We find generally good agreement between the respective theories and experiment, and in particular find an important admixture of dipole and quadrupole character for Zn materials that is much weaker in Fe-based systems. These results on materials whose simple crystal structures should not, a prior, pose deep challenges to theory, will prove useful in guiding the further development of DFT and time-dependent DFT methods for VTC-XES predictions and their comparison to experiment.

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