Physics – Condensed Matter – Materials Science
Scientific paper
2008-01-11
Physics
Condensed Matter
Materials Science
34 pages, 7 figures, 1 table
Scientific paper
10.1063/1.2949550
New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. 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 finds less extreme nominal valences than have previously been proposed. Nonresonant inelastic x-ray scattering (NRIXS), 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 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 density of states 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 density of states 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 generically applicable for low atomic number compounds.
Cross J. O.
Fister T. T.
Linehan J. C.
Nagle K. P.
Rehr John J.
No associations
LandOfFree
The local electronic structure of alpha-Li3N does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with The local electronic structure of alpha-Li3N, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The local electronic structure of alpha-Li3N will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-605527