Sakellaris, C.N., Miliordos, E. and Mavridis, A. (2011) First Principles Study of the Ground and Excited States of FeO, FeO+, and FeO-. Journal of Chemical Physics, 134, Article ID: 234308.
http://dx.doi.org/10.1063/1.3598529

has been cited by the following article:

• 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↓.