Prediction of Ferromagnetic Ground State of NaCl-type FeN
Materials Science
2009-10-31 v2
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.
Keywords
Cite
@article{arxiv.cond-mat/9809256,
title = {Prediction of Ferromagnetic Ground State of NaCl-type FeN},
author = {Alessio Filippetti and Warren E. Pickett},
journal= {arXiv preprint arXiv:cond-mat/9809256},
year = {2009}
}
Comments
5 pages, 4 figures, twocolumn latex style Sentence changed in Section III line 10