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Ab initio studies of half-metallic ferromagnetism in carbon-doped

โœ Scribed by Wen-Zhi Xiao; Ling-Ling Wang; Liang Xu; Qing Wan; An-Lian Pan

Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
861 KB
Volume
150
Category
Article
ISSN
0038-1098

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โœฆ Synopsis

The electronic structures and magnetic properties in Carbon-doped CeO 2 have been investigated by means of first-principles calculations based on the LSDA+U scheme. The results demonstrate a magnetic moment of 2.00 ยต B per supercell with one Carbon dopant which mainly stems from Hund's rule coupling based on rather localized 2p, 5d and 4f states. The hole-mediated long-range magnetic coupling between local magnetic moments can be attributed to the collective effects of the p-p, p-d, and p-f hybridizations between C and neighboring O or Ce atoms. Ferromagnetism and half-metallic characteristics of C-doped CeO 2 make it possible to be an ideal material for spintronic devices.

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## Abstract Theoretical studies on BC~__n__~ (__n__=1โ€“6) clusters are carried out using density functional theory, Mรธllerโ€“Plesset secondโ€order perturbation theory (MP2), coupledโ€cluster calculations including up to triple excitations (CCSD(T)), and higherโ€level approaches. All possible isomers depe