A.V. GIL REBAZA; J. DESIMONI; SAJITH KURIAN; SAYAN BHATTACHARYYA; N.S. GAJBHIYE; EITEL L. PELTZER Y BLANCÁ

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2011 vol. 115 p. 23081 - 23089

1932-7447

The dependence with Ga content (x) of structural, magnetic and hyperfine properties of Ga_{x}Fe_{4-x}N compound has been studied using the full-potential linearized augmented planewave method based on density functional theory. A non-linear increase of the lattice parameter with x was observed,ascribed to the different metallic radii of Fe and Ga atoms and a magneto-volumetric effect. The magnetic moment per formula unit (Mfu) decreases linearly with x, where the Mfu of GaFe3N is almost half for the corresponding value of g'-Fe4N, mainly due to the decreasing of the magnetic moment of the FeII (3c Wyckoff position) atoms with the number of Ga next nearest neighbors (nnn). The hyperfine parameters of the FeI (1a Wyckoff position) do no change with x, whereas the hyperfine field (Bhf), isomer shift (d) and quadrupole shift (e) of the FeII atoms depend linearly with nnn Ga atoms. Furthermore, by use of fixed spin moment calculation to obtain the curve Mfu vs total energy, it was possible to determinate that the ground state of GaFe3N belong to a ferrimagnetic configuration with a lattice parameter similar to the experimental value.