Phys. Rev. B 59, 8397–8400 (1999)Prediction of a ferromagnetic ground state for NaCl-type FeNReceived 21 September 1998; published in the issue dated 1 April 1999 Ab initio results for structural and electronic properties of NaCl-type FeN are presented. Calculations are performed within a plane-wave and ultrasoft pseudopotential framework. Competition among paramagnetic, ferromagnetic and some possible antiferromagnetic phases is examined. We find the ferromagnetic phase stable overall as observed. Stabilization over the unpolarized phase is obtained by splitting one flat t2g-type band crossing the Fermi energy. Comparison with CrN reveals that the magnetic ordering of CrN, which consists of double-ferromagnetic sheets compensating along the [110] direction of the cubic cell and stabilized by the distortion of the squared symmetry on (100) plane, is not effective for FeN. The different behavior of FeN and CrN can be traced back to the smaller ionicity and magnetization of the former. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.59.8397
DOI:
10.1103/PhysRevB.59.8397
PACS:
75.50.Ee, 71.15.Hx
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