Prediction of Ferromagnetic Ground State of NaCl-type FeN

TL;DR

This paper uses ab-initio calculations to predict that NaCl-type FeN is ferromagnetic, highlighting the electronic structure features responsible for its magnetic stability and comparing it with CrN.

Contribution

It provides the first ab-initio analysis of the magnetic ground state of NaCl-type FeN, demonstrating ferromagnetic stability and elucidating the electronic factors involved.

Findings

FeN is predicted to be ferromagnetic.

Stabilization is due to splitting a flat t2g band crossing the Fermi level.

Significant differences between FeN and CrN are identified.

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.