The local electronic structure of α -Li3 N

T. T. Fister, G. T. Seidler, E. L. Shirley, F. D. Vila, J. J. Rehr, K. P. Nagle, J. C. Linehan, J. O. Cross

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Abstract

New theoretical and experimental investigations of the occupied and unoccupied local electronic densities of states (DOS) are reported for α -Li3 N. Band-structure and density-functional theory calculations confirm the absence of covalent bonding character. However, real-space full-multiple- scattering (RSFMS) calculations of the occupied local DOS find less extreme nominal valences than have previously been proposed. Nonresonant inelastic x-ray scattering, RSFMS calculations, and calculations based on the Bethe-Salpeter equation are used to characterize the unoccupied electronic final states local to both the Li and N sites. There is a good agreement between experiment and theory. Throughout the Li 1s near-edge region, both experiment and theory find strong similarities in the s -and p -type components of the unoccupied local final DOS projected onto an orbital angular momentum basis (l -DOS). An unexpected, significant correspondence exists between the near-edge spectra for the Li 1s and N 1s initial states. We argue that both spectra are sampling essentially the same final DOS due to the combination of long core-hole lifetimes, long photoelectron lifetimes, and the fact that orbital angular momentum is the same for all relevant initial states. Such considerations may be generally applicable for low atomic number compounds.

Original languageEnglish
Article number044702
JournalJournal of Chemical Physics
Volume129
Issue number4
DOIs
Publication statusPublished - Aug 15 2008

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Fister, T. T., Seidler, G. T., Shirley, E. L., Vila, F. D., Rehr, J. J., Nagle, K. P., Linehan, J. C., & Cross, J. O. (2008). The local electronic structure of α -Li3 N. Journal of Chemical Physics, 129(4), [044702]. https://doi.org/10.1063/1.2949550