2009/09/07 by A. Houari, S. F. Matar, Houari, A. +5
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0909.1245
16 pages, 3 figures
arxiv created 2009/09/07 · arxiv updated 2009/12/01
In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional for treating the effects of exchange and correlation. Calculation of the energy versus volume in hypothetic rocksalt (RS), zinc-blende (ZB) and wurtzite (W) types structures shows that the RS-type structure is more stable than the others. Spin polarized calculation results at equilibrium volume indicate that the ground state of RS-FeN is ferromagnetic with a high moment, while ZB-FeN and W-FeN are non magnetic. The influence of distortions on the stability is taken into account by considering FeN in two different face-centred tetragonal structures (fct): fct-rocksalt and fct-zincblende. The magnetovolume effects with respect to Slater-Pauling-Friedel model are discussed. The electronic structures analyzed from site and spin projected density of states are reported. A discussion of the structural and magnetic properties of FeN is given with respect to N local environment of Fe.