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

In this study, an electronic structure calculation of the substituted nitride PdFe3N 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′-Fe4N 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.

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► Electronic structure calculation of PdFe3N 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.