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

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2013

1932-7447

In the previous published paper, ref 1, about the variation of the structural, magnetic, and hyperfine properties of GaxFe4−xN with the concentration of Ga (x), we have used ab initio calculations based on the density functional theory (DFT). We arrived at the conclusion that the ternary compounds studied show a nonlinear increasing of the lattice parameter (a) with x. This behavior is supported with experimental data obtained using a powder diffractometer with Cu Kα1 radiation,[2] whereas measurements using Mo Kα1 radiation [3] show a different behavior.In ref 1, we have considered the experimental data from ref 2 because a known value of the lattice constant (a) of γ′-Fe4N is reported, which is our starting compound. In ref 3, an overestimate of the a value shows differences with other experimental values where either Cu Kα1 [4,5] or Mo Kα1 [6] radiation was used