The local electronic structure of alpha-Li3N

Area of Science:

• Solid-state physics
• Materials science
• Computational chemistry

Background:

• Understanding the electronic structure of lithium nitride (Li3N) is crucial for its applications.
• Previous studies proposed specific valence states for Li and N in alpha-Li3N.
• Investigating electronic densities of states (DOS) provides insights into bonding and electronic properties.

Purpose of the Study:

• To investigate the occupied and unoccupied local electronic densities of states (DOS) for alpha-Li(3)N.
• To compare theoretical calculations with experimental results for electronic structure.
• To refine the understanding of nominal valences and electronic final states in alpha-Li(3)N.

Main Methods:

• Band-structure and density-functional theory (DFT) calculations.
• Real-space full-multiple-scattering (RSFMS) calculations.
• Nonresonant inelastic x-ray scattering (NIXS) experiments.
• Bethe-Salpeter equation (BSE) calculations.

Main Results:

• DFT calculations confirm the absence of covalent bonding in alpha-Li(3)N.
• RSFMS calculations suggest less extreme nominal valences than previously proposed.
• Good agreement was found between experimental NIXS and theoretical calculations (RSFMS, BSE).
• Similarities observed between Li 1s and N 1s near-edge spectra, indicating sampling of the same final DOS.

Conclusions:

• The electronic structure of alpha-Li(3)N is characterized by a lack of covalent bonding.
• Nominal valence states in alpha-Li(3)N are less extreme than previously suggested.
• The observed spectral similarities between Li and N 1s states are attributed to long lifetimes and consistent orbital angular momentum, a phenomenon potentially applicable to other low atomic number compounds.