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, John Linehan, J. O. Cross

Research output: Contribution to journalArticle

20 Citations (Scopus)

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 - 2008

Fingerprint

Electronic structure
electronic structure
Angular momentum
Multiple scattering
angular momentum
Electronic density of states
Photoelectrons
orbitals
life (durability)
Bethe-Salpeter equation
Band structure
Density functional theory
x ray scattering
scattering
electronics
Experiments
Scattering
Sampling
inelastic scattering
photoelectrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

The local electronic structure of α -Li3 N. / Fister, T. T.; Seidler, G. T.; Shirley, E. L.; Vila, F. D.; Rehr, J. J.; Nagle, K. P.; Linehan, John; Cross, J. O.

In: Journal of Chemical Physics, Vol. 129, No. 4, 044702, 2008.

Research output: Contribution to journalArticle

Fister, TT, Seidler, GT, Shirley, EL, Vila, FD, Rehr, JJ, Nagle, KP, Linehan, J & Cross, JO 2008, 'The local electronic structure of α -Li3 N', Journal of Chemical Physics, vol. 129, no. 4, 044702. https://doi.org/10.1063/1.2949550
Fister TT, Seidler GT, Shirley EL, Vila FD, Rehr JJ, Nagle KP et al. The local electronic structure of α -Li3 N. Journal of Chemical Physics. 2008;129(4). 044702. https://doi.org/10.1063/1.2949550
Fister, T. T. ; Seidler, G. T. ; Shirley, E. L. ; Vila, F. D. ; Rehr, J. J. ; Nagle, K. P. ; Linehan, John ; Cross, J. O. / The local electronic structure of α -Li3 N. In: Journal of Chemical Physics. 2008 ; Vol. 129, No. 4.
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