Potential existence of anti-postperovskite iron nitride Fe₄N

Samir F. Matar (1) , Gérard Demazeau (1) , Naïm Ouaïni (2) , Alain Largeteau (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Faculté des Sciences et de Génie Informatique

The equations of state for cubic anti-perovskite (APV) and hypothetic anti post-perovskite (APPV) forms of Fe₄N obtained within DFT for the spin polarized and non-magnetic configurations, confirm the ferromagnetic ground state of APV-Fe₄N and a non-magnetic one for APPV. The lower equilibrium volume for the latter favors pressure-enabled transition: APV→APPV. Chemical bonding analysis accounting for Fe differentiation into three sublattices for APPV characterized by edge and corner sharing octahedra, leads to a reinforced Fe–N chemical bonding. This is argued to help triggering the pressure transformation. It is the first case of potential post-anti-perovskite nitride.

Mots clés: Perovskite; Post-perovskite nitride; DFT; LDA; GGA magnetism

Domaines: Matériaux

Samir F. Matar, Gérard Demazeau, Naïm Ouaïni, Alain Largeteau. Potential existence of anti-postperovskite iron nitride Fe₄N. Solid State Sciences, 2010, 12 (7), pp.1131-1135. ⟨10.1016/j.solidstatesciences.2010.04.009⟩. ⟨hal-00498037⟩