The Investigation of Magnetic Properties and Electronic Structure of Cr4N,FeCr3N and CrFe3N Nitrides and Ordered FeCr3 and CrFe3 Compounds

In this work, self-consistent calculations were performed for the nitrides Cr4N, FeCr3N and CrFe3N (in the perovskite structure) to investigate the influence on the electronic and magnetic properties of Fe4N due to the substi- tution of Fe atoms by Cr atoms. These calculations were done also for the ordered FeCr3 and CrFe3 compounds (in the FCC structure) to investigate the effects of inclusion of nitrogen in such alloys. The calculations (with FPLAPW+lo method) were performed at several lattice parameters in order to obtain the equilibrium volumes of these compounds. We also studied the behavior of the magnetism of these materials with pressure. The present cal- culations show that while FeCr3 is nonmagnetic, CrFe3 exhibits a ferrimagnetic order. On the other hand based on our calculations, FeCr3N and Cr4N are nonmagnetic contrary to CrFe3N that is ferrimagnetic. The analysis of density of states at equilibrium volume for CrFe3N shows that charge transfers to Fe atoms.