C掺杂金红石结构TiO2的第一性原理研究
投稿时间:2015-01-04  修订日期:2015-03-26  点此下载全文
引用本文: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].HUANG Wen-Chao,WANG Xiao-Fang,CHEN Xiao-Shuang,LU Wei,FANG Jing-Yao.Understanding ferromagnetism in Carbon-doped rutile TiO2: first-principles calculations[J].J.Infrared Millim.Waves,2018,37(2):129~134.]
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作者单位E-mail
黄文超 中国科学院上海技术物理研究所 红外物理国家重点实验室 wc_huang@mail.sitp.ac.cn 
王晓芳 中国科学院上海技术物理研究所 红外物理国家重点实验室  
陈效双   
陆卫   
方敬尧   
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:利用基于密度泛函的第一性原理研究了非磁性轻元素C掺杂金红石TiO2的性质,这在自旋电子和红外电子领域具有潜在的应用前景.结果显示:C原子更倾向于形成铁磁耦合并围绕在Ti原子周围,每个C原子的磁矩大约为1.3 μB.体系的铁磁性来源于p-d轨道杂化和类p-d杂化的p-p耦合共同作用,p-p耦合主要来自类p-t2g 和价带p态耦合.
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 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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