TITLE:
First-Principles Calculations on the Half-Metallicity of Rock-Salt Ferromagnetic FeO
AUTHORS:
Jun Liu, Xiaolan Yang, Wei Kang
KEYWORDS:
Half-Metallicity, Electric and Magnetic Properties, Supercell Magnetic Moments
JOURNAL NAME:
Journal of Materials Science and Chemical Engineering,
Vol.3 No.9,
September
8,
2015
ABSTRACT:
The geometrical structure of ferromagnetic FeO is optimized. Its electric and magnetic properties
such as the half-metallicity, the conductivity and the magnetic moment distribution are investigated
by performing first-principles calculations within the generalized gradient approximation
for the exchange-correlation function based on density functional theory. Results show that ferromagnetic
FeO has 100% spin-polarization at the Fermi level. Its supercell magnetic moments
are 32.00 μB, which arise mainly from 3d-orbits of Fe-ions. The electronic structures of Fe-ions are Fe2+t2g3↑eg2↑t*2g1↓.