Theoretical investigation of the inversion parameter in Co-3 (-) sAlsO4 (s=0-3) spinel structures
Résumé
The structural, energetic, and thermodynamic properties of the Co-3 (-) sAlsO4 (s = 0, 1, 2, and 3) crystal family are studied using periodic DFT calculations. We provide a quantitative discussion of the cation distribution effect on the cell parameter, the oxygen Wyckoff position, the interatomic distances and the energies of the structures. It is demonstrated that the low cobalt containing CoAl2O4 spinel is the most stable structure of the Co-3 (-) sAlsO4 (s = 0, 1, 2, and 3) crystal family. (C) 2009 Elsevier B.V. All rights reserved.