Ab initio studies of half-metallic ferromagnetism in carbon-doped CeO2

作者：Xiao, Wen Zhi; Wang, Ling Ling^*; Xu, Liang; Wan, Qing; Pan, An Lian

来源：Solid State Communications, 2010, 150(19-20): 923-927.

DOI：10.1016/j.ssc.2010.02.033

• Diluted magnetic semiconductors
• Carbon-doped CeO2
• Magnetic properties
• Electronic structure

The electronic structures and magnetic properties in Carbon-doped CeO2 have been investigated by means of first-principles calculations based on the LSDA+U scheme. The results demonstrate a magnetic moment of 2.00 mu(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 CeO2 make it possible to be an ideal material for spintronic devices.

• 出版日期2010-5
• 单位湖南工程学院; 湖南大学