Article ID Journal Published Year Pages File Type
1296807 Solid State Ionics 2009 6 Pages PDF
Abstract

The structural, energetic, and thermodynamic properties of the Co3 − 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 Co3 − sAlsO4 (s = 0, 1, 2, and 3) crystal family.

Related Topics
Physical Sciences and Engineering Chemistry Electrochemistry
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