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2005
Theory of the condensed state
D 1000
Predicting New Ferromagnetic Nitrides from Electronic Structure Theory: IrFe3N
and RhFe3N. — The complete set of daltonide compounds MFe 3N (M: Co, Ni, Ru, Os,
20- 002 Rh,
Ir, Pd, Pt) is characterized by means of total-energy DFT calculations. All the compounds exhibit a ferromagnetic ground state with saturation moments slightly smaller
than that of Fe4N. The calculations reveal two unknown phases as worthwhile synthetic
goals. While ferromagnetic RhFe3N is an exothermic compound at ambient pressure
and remains ferromagnetic up to 100 GPa, IrFe3N may also be synthesized as a ferromagnetic material but only at pressures above 37 GPa. — (VON APPEN, J.;
DRONSKOWSKI*, R.; Angew. Chem., Int. Ed. 44 (2005) 8, 1205-1210; Inst. Anorg.
Chem., RWTH Aachen, D-52074 Aachen, Germany; Eng.) — W. Pewestorf
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