Physics – Condensed Matter – Materials Science
Scientific paper
1998-09-18
Physics
Condensed Matter
Materials Science
5 pages, 4 figures, twocolumn latex style Sentence changed in Section III line 10
Scientific paper
10.1103/PhysRevB.59.8397
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.
Filippetti Alessio
Pickett Warren E.
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