红外与毫米波学报2018，Vol.37Issue(2)：129-134,6.DOI:10.11972/j.issn.1001-9014.2018.02.001
C掺杂金红石结构TiO2的第一性原理研究
Understanding ferromagnetism in Carbon-doped rutile TiO2:first-principles calculations
摘要
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.关键词
第一性原理/铁磁性/p-p耦合/半金属Key words
first principles/ferromagnetism/p-p coupling/half-metallicity分类
数理科学引用本文复制引用
黄文超,王晓芳,陈效双,陆卫,方敬尧..C掺杂金红石结构TiO2的第一性原理研究[J].红外与毫米波学报,2018,37(2):129-134,6.基金项目
Supported by National Natural Science Foundation of China(11104299,61006090),the Fund of Shanghai Science and Technology Foun-dation(16ZR1447400) （11104299,61006090）
