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Prediction of Ferromagnetic Ground State of NaCl-type FeN

Alessio Filippetti·Warren E. Pickett
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Abstract

Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic phase stable overall. Stabilization over the unpolarized phase is obtained by splitting one flat t_2g-type band crossing the Fermi energy. A comparison with CrN is considered. We find large differences in the properties of the two systems that can be addressed to the smaller ionicity and magnetization of FeN.

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Alessio Filippetti, Warren E. Pickett. 1998-12-02. Prediction of Ferromagnetic Ground State of NaCl-type FeN. https://doi.org/10.1103/physrevb.59.8397

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