First-principles calculations were performed in order to investigate defect equilibria in lithium zinc nitride. The formation energies of native defects and their thermal equilibrium concentrations were evaluated, considering vacancies, interstitials, and cation antisite defects under relevant conditions of chemical potentials. It was clarified that acceptor-like Li anti-sites were dominant under ordinary pN2–T conditions. The concentrations of donor-like defects, which could compensate the negative charge of ionized Li antisites, were much lower. This resulted in the formation of holes with a high concentration even in undoped LiZnN.

First-Principles Study of Defect Equilibria in Lithium Zinc Nitride. K.Toyoura, F.Oba, T.Ninomiya, A.Kuwabara, I.Tanaka: Journal of Physics - Condensed Matter, 2007, 19[4] 046201 (11pp)