Effects of Cu, N, and Li intercalation on the structural stability and electronic structure of cubic Cu3N

Using the plane wave pseudopotential method within the generalized gradient approximation, we have investigated the effect of Cu, N, and Li intercalation on the structural stability and electronic structure of Cu3N. The structural parameters, formation energies, single-crystal elastic constants, and electronic structures of cubic Cu3N, Cu4N, Cu3N2, and LiCu3N are predicted. The calculated lattice constant and bulk modulus of Cu3N are in excellent agreement with the available experimental values and previous theoretical results. Our results show that Cu, N, and Li intercalations into cubic Cu3N all induce a semiconductor-to-metal transition. Both Cu4N and LiCu3N can be stabilized thermodynamically and mechanically in cubic structure, but cubic Cu3N2 could not be mechanically stable.

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