The electronic structure and vacancy formation in Li3N were studied using first

principles methods. It was found that Li3N exhibited a strong ionic character, with

slight covalent bonding between N and Li. The Li vacancy formation energy

decreased with an increase in nitrogen partial pressure, while the N vacancy

formation energy increased with increasing nitrogen partial pressure. The Li(2) site

vacancy was found to have the lowest formation energy under nitrogen-rich

conditions. Formation of VLi(2)

- brought about the delocalization of valence

electrons and reduced the band gap by 0.2eV.

Electronic Structure and Vacancy Formation of Li3N. S.Wu, Z.Dong, F.Boey,

P.Wu: Applied Physics Letters, 2009, 94[17], 172104