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The local electronic structure of alpha-Li3N

J. Chem. Phys. 129, 044702 (2008); doi:10.1063/1.2949550

Published 23 July 2008

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T. T. Fister,1,2 G. T. Seidler,1 E. L. Shirley,3 F. D. Vila,1 J. J. Rehr,1 K. P. Nagle,1 J. C. Linehan,4 and J. O. Cross5
1Physics Department, University of Washington, Seattle, Washington 98195, USA
2Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
3National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8441, USA
4Pacific Northwest National Laboratory, Richland, Washington 99352, USA
5Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA
New theoretical and experimental investigations of the occupied and unoccupied local electronic densities 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 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. ©2008 American Institute of Physics
History: Received 11 January 2008; accepted 30 May 2008; published 23 July 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/044702/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.20.Ps
    Electronic structure of other crystalline inorganic compounds
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 78.70.Ck
    X-ray scattering (condensed matter)
  • 79.60.Bm
    Photoelectron spectra of clean metal, semiconductor, and insulator surfaces
  • YEAR: 2008

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0021-9606 (print)   1089-7690 (online)
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