Fig. 5. Li3N monolayer configurations and electronic structures determined from density functional theory calculations.
Calculated Li3N monolayer structures of: a form 1; b form 2; c comparison of the total DOS for bulk Li3N (black) with form 1 (blue) and 2 (magenta) monolayers, respectively; d evolution of the total DOS for increasing numbers of Li3N layers (2 (blue), 4 (green), 6 (yellow) and 20 (magenta)) as compared to that of the bulk material (black).