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

• Published in: Journal of magnetism and magnetic materials Vol. 283; no. 2-3; pp. 297 - 304
• Main Authors: DOS SANTOS, A. V, KRAUSE, J. C
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier Science 01.12.2004
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Magnetic properties and materials; Nonmetallic ferromagnetic materials; Other inorganic compounds; Physics; Studies of specific magnetic materials; Total energy; Inorganic compounds; Magnetization; Tin nitrides; Ternary compounds; Transition element compounds; Ferromagnetic materials; Magnetic moments; 75.50.Bb; 75.50.Ss; Lattice parameters; Iron nitrides; APW calculations; Nitrides; Electronic structure; Generalized gradient approximation; Hyperfine interactions; 71.15.Ap Perovskite; Bulk modulus; LAPW
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2004.06.004

The aim of this paper is to present the calculated electronic structure of SnFe3N 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 DeltaE = 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 Fell site. In the structural properties such as the bulk modulus and the lattice parameter, some alterations were found concerning the gamma-Fe4N 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.