Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds

D. R. Mortensen, G. T. Seidler, Joshua J. Kas, Niranjan Govind, Craig P. Schwartz, Sri Pemmaraju, and David G. Prendergast
Phys. Rev. B 96, 125136 – Published 20 September 2017

Abstract

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 three 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 priori, 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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  • Received 29 June 2017
  • Revised 31 August 2017

DOI:https://doi.org/10.1103/PhysRevB.96.125136

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

D. R. Mortensen1,2, G. T. Seidler1,*, Joshua J. Kas1, Niranjan Govind3, Craig P. Schwartz4,5, Sri Pemmaraju4, and David G. Prendergast4

  • 1Physics Department, University of Washington, Seattle, Washington 98195, USA
  • 2easyXAFS LLC, Seattle, Washington 98122, USA
  • 3Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
  • 4The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  • 5Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA

  • *seidler@uw.edu

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Vol. 96, Iss. 12 — 15 September 2017

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