Understanding ferromagnetism in Carbon-doped rutile TiO2: first-principles calculations
Received:January 04, 2015  Revised:March 26, 2015  download
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Author NameAffiliationE-mail
HUANG Wen-Chao National Laboratory for Infrared PhysicsShanghai Institute of Technical Physics Chinese Academy of Sciences wc_huang@mail.sitp.ac.cn 
WANG Xiao-Fang National Laboratory for Infrared PhysicsShanghai Institute of Technical Physics Chinese Academy of Sciences  
CHEN Xiao-Shuang   
LU Wei   
FANG Jing-Yao   
Abstract:First-principles calculations based on density functional theory have been performed on the nonmagnetic 2p light element carbon-doped rutile TiO2, which is very appealing for spintronics and infranics. The results show that carbon dopants tend to couple ferromagnetically around the Ti atom in the rutile structure, and the magnetic moment per C is about 1.3 μB. The ferromagnetism is predicted to be the collective effects from a p-d exchange hybridization and a p-d exchange-like p-p coupling interaction, between the impurity (p-like t2g) and valence (p) states.
keywords:first principles, ferromagnetism, p-p coupling, half-metallicity
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Copyright:《Journal of Infrared And Millimeter Waves》