Calculation of the critical pressure and electronic structure of Fe–Sn nitrides

Abstract The aim of this paper is to present the calculated electronic structure of SnFe 3 N nitrides obtained by substitution one Fe atom for the Sn. Initially, the total energy as a function of the volume was calculated, thereby obtaining the equilibrium volume. The Sn substitution resulted in a new electronic structure, which was calculated by the linearized augmented plane wave (LAPW) method along with the generalized gradient approximation (GGA). The stability of the ferromagnetic and non-magnetic phases proved not to last long, the energy difference is Δ E = 2.46 mRy per atom. In addition, some ground-state properties were calculated and it was possible to notice a magnetic moment at the Sn site and a decrease of the magnetic moment at the FeII site. In the structural properties such as the bulk modulus and the lattice parameter, some alterations were found concerning the γ – Fe 4 N nitrides. In the course of this work, the main results of hyperfine interactions, as well as the effect of the pressure on the magnetization of the system, are presented.