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

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 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.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1398199
Report Number(s):
PNNL-SA-128877
Journal ID: ISSN 2469-9950; PRBMDO; 49640; KC0301050
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review B; Journal Volume: 96; Journal Issue: 12
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Environmental Molecular Sciences Laboratory

Citation Formats

Mortensen, D. R., Seidler, G. T., Kas, Joshua J., Govind, Niranjan, Schwartz, Craig P., Pemmaraju, Sri, and Prendergast, David G. Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.125136.
Mortensen, D. R., Seidler, G. T., Kas, Joshua J., Govind, Niranjan, Schwartz, Craig P., Pemmaraju, Sri, & Prendergast, David G. Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds. United States. doi:10.1103/PhysRevB.96.125136.
Mortensen, D. R., Seidler, G. T., Kas, Joshua J., Govind, Niranjan, Schwartz, Craig P., Pemmaraju, Sri, and Prendergast, David G. Fri . "Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds". United States. doi:10.1103/PhysRevB.96.125136.
@article{osti_1398199,
title = {Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds},
author = {Mortensen, D. R. and Seidler, G. T. and Kas, Joshua J. and Govind, Niranjan and Schwartz, Craig P. and Pemmaraju, Sri and Prendergast, David G.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.96.125136},
journal = {Physical Review B},
number = 12,
volume = 96,
place = {United States},
year = {Fri Sep 01 00:00:00 EDT 2017},
month = {Fri Sep 01 00:00:00 EDT 2017}
}