Electronic structure and bonding properties of cobalt oxide in the spinel structure

@inproceedings{Chen2011ElectronicSA,
  title={Electronic structure and bonding properties of cobalt oxide in the spinel structure},
  author={Jiayou Chen and Xifan Wu and Annabella Selloni},
  year={2011}
}
  • Jiayou Chen, Xifan Wu, Annabella Selloni
  • Published 2011
  • Physics
  • The spinel cobalt oxide Co${}_{3}$O${}_{4}$ is a magnetic semiconductor containing cobalt ions in Co${}^{2+}$ and Co${}^{3+}$ oxidation states. We have studied the electronic, magnetic, and bonding properties of Co${}_{3}$O${}_{4}$ using density functional theory (DFT) at the Generalized Gradient Approximation (GGA), GGA$+$U, and PBE0 hybrid functional levels. The GGA correctly predicts Co${}_{3}$O${}_{4}$ to be a semiconductor but severely underestimates the band gap. The GGA$+$U band gap (1… CONTINUE READING

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