Prediction of Ferromagnetic Ground State of NaCl-type FeN
arXiv:cond-mat/9809256 · doi:10.1103/PhysRevB.59.8397
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.
5 pages, 4 figures, twocolumn latex style Sentence changed in Section III line 10