Determination of the stability and magnetic properties of Fe–Pd nitride using the generalised gradient approximation (GGA)

• Published in: Solid state sciences Vol. 14; no. 2; pp. 269 - 275
• Main Authors: Vanderlei dos Santos, Antônio, Padilha, Gustavo, Monçalves, Matias
• Format: Journal Article
• Language: English
• Published: Issy-les-Moulineaux Elsevier Masson SAS 01.02.2012; Elsevier Masson
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron states; Exact sciences and technology; Inorganic compounds; Magnetic properties; Magnetic properties and materials; Methods of electronic structure calculations; Nonmetallic ferromagnetic materials; Perovskite nitrides; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Studies of specific magnetic materials; Thermal properties of condensed matter; Thermal properties of crystalline solids; Thermodynamic properties; Perovskite nitrides; Magnetic properties; Density of states; Ground states; Weak interactions; Strong interactions; Theoretical study; Magnetic moments; Mechanical properties; Iron; Palladium; Perovskites; Lattice parameters; Technological application; Iron nitride; Electronic structure; Density functional method; Generalized gradient approximation; Heat of formation; Bulk modulus; Crystal structure
• ISSN: 1293-2558; 1873-3085
• DOI: 10.1016/j.solidstatesciences.2011.11.031

In this study, an electronic structure calculation of the substituted nitride PdFe 3N was conducted, and a posterior understanding of its structural and magnetic properties was obtained. A first principle method was applied to study the lattice parameter variation in relation to the energy of solid formation. After the equilibrium parameter was found, some properties of the ground state, such as the magnetic moment and the bulk modulus, were calculated. Preliminary observations show that the material properties of γ′-Fe 4N vary significantly with the insertion of the palladium atom in the matrix as well as when the material is subjected to applied pressure. The density of states shows a strong interaction between the s states of nitrogen and, primarily, the s and p states of iron, presenting a weak interaction with the palladium atoms. The analysis of such properties illustrates why these nitrides have a promising future for use in technological applications. [Display omitted] ► Electronic structure calculation of PdFe 3N Nitride using the GGA approximation. ► Properties of the ground state vary significantly with the insertion of the Pd atom. ► Strong interaction between the s states of nitrogen and the s and p states of iron. ► This nitrides have a promising future for use in technological applications.