title: Ternary nitride GaFe(3)N: an experimental and quantum-theoretical study.
abstract: The recently published two-step ammonolysis reaction giving access to phase-pure GaFe(3)N has been reinvestigated. Thermochemical calculations show that a high-temperature route is necessary to avoid the formation of the competing GaN phase. Compared to the prior study showing a Vegard-like behavior (that is, a linear correlation between lattice parameter and elemental composition), improved X-ray analysis using Mo Kα(1) radiation in combination with density-functional theory calculations reveal a more complicated behavior of the lattice parameter within the entire Ga(x)Fe(4-x)N series. The new finding originates from the magnetic properties, and the change in the magnetic ordering with increasing Ga content from ferromagnetic γ'-Fe(4)N to antiferromagnetically ordered GaFe(3)N, as observed from susceptibility measurements, is reproduced by different theoretical spin-alignment models, that is, a systematic evaluation of several antiferromagnetic spin orientations. Nonetheless, all structural models are based on the favored atomic ordering for GaFe(3)N, explainable by the strong affinity between iron and nitrogen.
authors.affiliation: Institut für Anorganische Chemie, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany.
authors.forename: Jens
authors.initials: J
authors.lastname: Burghaus
authors.forename: Michael
authors.initials: M
authors.lastname: Wessel
authors.forename: Andreas
authors.initials: A
authors.lastname: Houben
authors.forename: Richard
authors.initials: R
authors.lastname: Dronskowski