(英)第一性原理研究碳掺杂二氧化钛的铁磁性质
Received:January 04, 2015  Revised:March 26, 2015  点此下载全文
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Author NameAffiliationE-mail
Huangwenchao Shanghai Institute of Technical Physics (SITP) of the Chinese Academy of Sciences wc_huang@mail.sitp.ac.cn 
基金项目:National Natural Science Foundation of China (11104299, 61006090, 10725418, 10734090, and 10990104);Fund of Shanghai Science and Technology Foundation (09DJ1400203 and 09dz2202200);US National Science Foundation with grant No. ECCS-1232275
中文摘要:通过以态密度函数理论为基础的第一性原理计算手段,我们研究了2p价电子的碳掺杂二氧化钛材料,这种材料非常适用于自旋电子学与红外电子学研究。研究结果表明由于碳掺杂,使得在这种金红石结构下在钛原子周围产生了铁磁偶合,并且平均每个碳原子偶合出的波尔磁矩为1.3。我们也对磁矩的产生机理作了解释:杂质的p态与受主的p态之间p-p偶合,和受主之间的p-d交换相互作用。
中文关键词:第一性原理,铁磁性,p-p偶合,半金属性
 
Understanding ferromagnetism in Carbon-doped rutile TiO2: first-principles calculations
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 Bohr magneton. 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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