Abstract
PtMn3N0.25 has been synthesized 36 years ago by Kren and coworkers [E. Kren, G. Kadar, M. M. Barberon, R. Fruchart, Int. J. Magn. 341 (1971) 344] but this compound remains unexplored till date. In this paper, we present a theoretical study of PtMn3N0.25 system, based on the ab initio method. We investigate the structural, electronic and magnetic properties of PtMn3N0.25 in two phases: hexagonal close packed and cubic. We find that the ferromagnetic phase is the most stable for both phases. Their metallic nature is determined through the calculations of the electronic properties. Furthermore the calculated magnetic moments hint to promising potential spintronic applications of hcp and cubic-PtMn3N0.25 as an important magnetic compound. (C) 2008 Elsevier B.V. All rights reserved.