Electronic structure and magnetic properties of CoFe3N, CrFe3N and TiFe3N

In this work, self-consistent band structure calculations were performed fo r the nitrides CoFe3N, CrFe3N and TiFe3N at several lattice parameters to i nvestigate the influence on the electronic and magnetic properties of Fe4N due to the substitution of Fe atom by cobalt, chromium and titanium, as wel l as to study the behavior of the magnetism of these materials with pressur e. In this study, we have employed the Linear Muffin-Tin Orbital (LMTO) met hod and our results show that CoFe3N is ferromagnetic with 2.26 mu (B) and 2.07 mu (B) as the: magnetic moments at Co and Fe sites. On the other hand, CrFe3N is ferrimagnetic with a transition to a ferromagnetic order at high volume. Ferromagnetic calculations for TiFe3N give null magnetic moment, t hat is, the nonmagnetic state is the stable phase with a. transition to a f errimagnetic order at high volume as well. The magnetic hyperfine field (th r Fermi contact) and the Isomer shift were also studied as a function of th e lattice parameter for the CoFe3N and the CrFe3N nitrides. (C) 2001 Elsevi er Science B.V. All rights reserved.