期刊
JOURNAL OF PHYSICS D-APPLIED PHYSICS
卷 43, 期 44, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0022-3727/43/44/445003
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资金
- Natural Science Foundation of China [U0734001, 50874050]
- Natural Science Foundation of Guangdong Province [8151064101000084]
- Guangdong Provincial Science and Technology Programme [2008B010600005]
- Central Universities, SCUT [2009ZZ0025, 2009ZM029, 2009ZM0247]
Partially inverse spinel CoFe2O4, which may be prepared through various heat treatments, differs remarkably from the ideal inverse spinel in many properties. The structure of partially inverse spinel CoFe2O4 as well as its electronic and magnetic properties through a systemic theoretical calculation of (Co1-xFex)(Tet)(CoxFe2-x)(Oct)O-4 (x = 0, 0.25, 0.5, 0.75 and 1.0) have been investigated by the generalized gradient approximation (GGA) + U approach. It is found that the Co and Fe ions prefer their high spin configurations with higher spin moments at octahedral sites in all the studied cases, in line with experimental observations. The Co ions at the octahedral sites favour being far away from each other in the partial inverse spinels, which also show half metallicity at certain inversion degrees.
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