A.V. GIL REBAZA; J. DESIMONI; E.L. PELTZER Y BLANCÁ

Simposio; 21st Latin American Symposium on Solid State Physics; 2013

The dependence of structural, magnetic and hyperfine properties of GaxFe4-xN compounds with x has been studied using FP-LAPW method based on Density Functional Theory (DFT). A nonlinear increase of the lattice parameter (a) with x was observed, ascribed to the different metallic radii of Fe and Ga atoms and to an antiferromagnetic interaction between them. The magnetic moment per formula unit (Mfu) decreases linearly with x, where the Mfu of GaFe3N is almost half for the corresponding value of ´-Fe4N, mainly due to the decreasing of magnetic moment of the FeII (3c Wyckoff position) atoms with the number of Ga next nearest neighbours (nnn). The hyperfine parameters of the FeI (1a Wyckoff position) do not change with x, whereas, the hyperfine field (Bhf), isomer shift () and quadrupole shift () of the FeII atoms depend linearly with nnn Ga atoms. Furthermore, using fixed spin moment calculation to obtain the curve Mfu versus total energy, it was possible to determine that the ground state of GaFe3N belong to a ferrimagnetic configuration with a lattice parameter similar to the experimental value.