Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations

Aron Walsh, S H Wei, Y Yan, M M Al-Jassim, J A Turner

Research output: Contribution to journalArticle

136 Citations (Scopus)

Abstract

A systematic study of nine binary and ternary spinel oxides formed from Co, Al, and Fe is presented by means of density functional theory. Analysis of the structural, magnetic, and electronic properties through the series of materials is carried out. Preference for the octahedral spinel sites are found in the order Fe < Co < Al. The electronic band gaps of Co(3)O(4) and Fe(3)O(4) are shown to remain largely unchanged as Al is substituted into the lattice forming M(2)AlO(4) (M=Fe,Co), but increase greater than 1 eV for MAl(2)O(4) as the octahedral M metal sites are lost. However, for stoichiometric FeAl(2)O(4), the unsatisfied valence state of Fe results in partial occupation of the conduction band. The results and chemical trends are discussed in terms of atomic site and orbital energies, and in relation to potential photoelectrolysis activity for the splitting of water as a renewable means of hydrogen production.
Original languageEnglish
Article number165119
JournalPhysical Review B
Volume76
Issue number16
DOIs
Publication statusPublished - 2007

Keywords

  • refinement
  • co3o4
  • basis-set
  • mechanism
  • cation distribution
  • total-energy calculations
  • augmented-wave method
  • catalysts
  • verwey transition
  • pressures

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