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


Reference:

Walsh, A., Wei, S. H., Yan, Y., Al-Jassim, M. M. and Turner, J. A., 2007. Structural, magnetic, and electronic properties of the Co-Fe-Al oxide spinel system: Density-functional theory calculations. Physical Review B, 76 (16), 165119.

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http://dx.doi.org/10.1103/PhysRevB.76.165119

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.

Details

Item Type Articles
CreatorsWalsh, A., Wei, S. H., Yan, Y., Al-Jassim, M. M. and Turner, J. A.
DOI10.1103/PhysRevB.76.165119
Uncontrolled Keywordsrefinement, co3o4, basis-set, mechanism, cation distribution, total-energy calculations, augmented-wave method, catalysts, verwey transition, pressures
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code24021

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