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Predicting New Ferromagnetic Nitrides from Electronic Structure Theory: IrFe 3 N and RhFe 3 N
Author(s) -
von Appen Jörg,
Dronskowski Richard
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200462247
Subject(s) - nitride , ternary operation , ferromagnetism , materials science , saturation (graph theory) , condensed matter physics , crystallography , magnetic moment , formula unit , group (periodic table) , chemistry , nanotechnology , mathematics , physics , crystal structure , quantum mechanics , computer science , combinatorics , layer (electronics) , programming language
Cutting corners : The perovskite‐like ternary nitrides MFe 3 N of the iron‐ and platinum‐group metals are theoretically investigated. All eight compounds are predicted as being ferromagnetic, with saturation moments between 7.1 and 9.2 μ B per formula unit, and with larger M atoms preferentially occupying the corner position 1 a (see picture). Two ternary nitrides, yet to be made, are predicted as lucrative synthetic goals.