Title of article
Theoretical investigation of the inversion parameter in Co3 − sAlsO4 (s = 0–3) spinel structures
Author/Authors
Tielens، نويسنده , , F. and Calatayud، نويسنده , , M. and Franco، نويسنده , , By R. Fernandez-Recio، نويسنده , , J.M. and Pérez-Ramيrez، نويسنده , , J. C. Minot، نويسنده , , C.، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2009
Pages
6
From page
1011
To page
1016
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.
Keywords
Spinels , Inversion parameter , Co2AlO4 , CoAl2O4 , DFT
Journal title
Solid State Ionics
Serial Year
2009
Journal title
Solid State Ionics
Record number
1721411
Link To Document