Magnetic and electronic structure of the nitrides PdFe3N and MnFe3N

Electronic and magnetic properties of AlFe3 and AlFe3N nitride

“…d-electrons and a small charge transfer from N sites to Fe sites that occupy spin-down d-states. This is opposite with that occurring with Fe 4 N and others nitrides as MeFe 3 N with Me = Ag, Cu, Pd, Pt, Au (among others) [10][11][12][13][14][15][16][17][18][19][20][21][22][23] where, despite of the strong interactions between N and Fe atoms at the centered face positions, the spin-down d-states remain unoccupied giving a net magnetic moment at these sites so these nitrides are ferromagnetic or, ferrimagnetic, as in the case of MnFe 3 N and CrFe 3 N [21,22]. On the other hand, contrary to the strong interactions between Fe and N atoms (as expected on geometrical grounds), the l-DOS at Al sites reveals that the interactions between Al and N atoms are more subtle and weaker.…”

“…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.…”

“…Therefore the substitution of Fe atoms at corner position by aluminum do not changes the behavior of the magnetic moment of the Fe atoms at face centered positions and the AlFe 3 is ferromagnetic at larger volumes and non-magnetic at very low volumes. The transition from a ferromagnetic to a non-magnetic state was observed in some intermetallic fcc compounds such as NiFe 3 (an Invar alloy), PdFe 3 and AlNi 3 in the Cu 3 Au structure and also in several class of iron substituted nitrides (Fe 4 N, PdFe 3 N, AgFe 3 N, AuFe 3 N, SnFe 3 N, CuFe 3 N) [11][12][13][14][15][16][17][18][19][20][21][22][49][50][51] that may classified as Invar-like compounds. The obtained magnetic transition for AlFe 3 merits further analysis.…”

“…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].…”

Electronic Structure and Magnetic Properties of Timn3n, Timn3 and Mnti3 Compounds Using Tb-Lmto Method

“…Analyzing the magnetic properties of these nitrides offers high wear resistant property to the materials. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. Some Titanium nitrides are considered as high technology materials often used in microelectronics, space technology, Aero planes industry and biomaterials, due to their exceptional physical and chemical properties [17][18][19].…”