MSCE  Vol.3 No.9 , September 2015
First-Principles Calculations on the Half-Metallicity of Rock-Salt Ferromagnetic FeO
Author(s) Jun Liu1, Xiaolan Yang2, Wei Kang1
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↓.


Cite this paper
Liu, J. , Yang, X. and Kang, W. (2015) First-Principles Calculations on the Half-Metallicity of Rock-Salt Ferromagnetic FeO. Journal of Materials Science and Chemical Engineering, 3, 1-7. doi: 10.4236/msce.2015.39001.
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