Crystallographic and electronic structure of CuXFe4−XN

Predicting New Ferromagnetic Nitrides from Electronic Structure Theory: IrFe3N and RhFe3N

“…No daltonide phase but only berthollide compounds M x Fe 4Àx N with x 0.20 were prepared. On the theoretical side, various studies have analyzed the role played by M guest atoms such Ni and Pd, [14][15][16] Pt, [17] Mn, [15,16] Ag and Au, [18] Sn, [16] Zn and In, [19] Cu, [20] Co, Cr, and Ti. [21] These studies specifically targeted the theoretical lattice parameters and saturation moments of the compounds, some of which are still hypothetical.…”

Electronic and magnetic properties of AlFe3 and AlFe3N nitride

“…2) is not the stable crystallographic ferromagnetic phase which is the DO 3 structure. This clearly indicates that, as AlFe 3 N loose nitrogen, a crystallographic transformation must occurs concomitantly with a magnetic transition from the non-magnetic AlFe 3 N in the perovskite such as MeFe 3 N with Me = Pd, Ni, Ag, Au, Sn, Zn, Cu, Pt, Co that presents ferromagnetic order [10][11][12][13][14][15][16][17][18][19][20][21][22][23]. However, indium substitution gives the InFe 3 N as non-magnetic too [13] and this chemical element belongs to the same group as aluminum atom in the periodic table.…”

“…Iron-based nitrides are very important due to their possible industrial applications, and in the last years, several experimental and theoretical works [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] have been carried out on the electronic, magnetic, mechanical and crystallographic properties of high nitrogen steels which presents good mechanical and corrosion resistance. Transition-metal nitrides may be used as hard metals to make wear-resistant materials due to the magnetic properties of these nitrides.…”

“…Iron nitrides are characterized by their high saturation magnetization and low coercivity [7,8] and many papers are devoted to enhancing the magnetic qualities of the perovskite nitride, ␥ -Fe 4 N, as a coercive field by metallic substitutions [1][2][3][4][5]. The effects of different substitutions on M x Fe 4−x N ternary perovskite nitrides (where M = Fe, Mn, Au, Ag, Sn, Pd, Ni, Pt, In, Zn, and Cu) have been reported [6,[9][10][11][12][13][14][15]. The perovskite ␥ -Fe 4 N nitride is fully ordered with a simple crystallographic structure and it is a stable nitride, with iron atoms occupying the corner (FeI) and the face centered positions (FeII) and, the nitrogen atoms, the body center positions as shown in Fig.…”

“…Furthermore, atoms on the right side of iron in the periodic table can be used to substitute iron in some iron nitrides in an ordered disposition, giving fully ordered compounds such as PdFe 3 N, AuFe 3 N, PtFe 3 N and NiFe 3 N since these atoms replace the iron at the corner position (zero nitrogen as nearest neighbors). Many ternary iron nitrides (Me x Fe 4−x N) can be obtained by mechanical alloying [10,11,13,14] and theoretical works have been reported on the electronic structure of fully ordered substituted iron nitrides by means of self-consistent band structure calculations within the local spin density approximation (LSDA) [6,[11][12][13][14][15][16][17][18][19][20][21][22][23].…”