Can nitrogen-based cobalt pnictides exist?

Using density functional theory in the local density approximation with a Hubbard correction U, we explore theoretically the possibility of synthesizing nitrogen-based 122 pnictides. By way of example, we consider SrCo2N2, isoelectronically analogues to BaFe2As2, the parent compound of the 122 FeAs superconductors. We analyze the chemical and lattice stability of SrCo2N2, investigate the nature of its bonding, and compare SrCo2N2 to BaFe2As2 and 122 rare-earth cobalt phosphides. Our results strongly suggest that it may indeed be possible to synthesize SrCo2N2 as it is dynamically stable with a ferromagnetic ground state exhibiting a magnetic moment 0.72 mu(B) per cobalt. (C) 2013 AIP Publishing LLC.