Magneto-electronic studies of anti-perovskites NiNMn3 and ZnNMn3

Density functional theory is used to investigate the structural, electronic and magnetic properties of the anti-perovskites NiNMn3 and ZnNMn3. The calculated structural parameters are found consistent with the experimental results. The spin-polarized calculations of the electronic properties show metallic nature of these compounds. Furthermore the magnetic phase for each compound is optimized, which reveals that both of these compounds prefer anti-ferromagnetic phase. The calculated effective magnetic moments are also found consistent with the experimental values. The studies presented in this paper confirm the magnetoresistive nature of these compounds. (C) 2013 Elsevier B.V. All rights reserved.