磁性
碳纳米管
材料科学
磁化
费米能级
密度泛函理论
电子能带结构
凝聚态物理
从头算
从头算量子化学方法
兴奋剂
碳纳米管的光学性质
碳纤维
电子结构
Atom(片上系统)
硼
电子
纳米技术
计算化学
化学
纳米管
物理
磁场
光电子学
计算机科学
分子
有机化学
复合材料
嵌入式系统
量子力学
复合数
作者
Rui Wu,Lei Liu,Gang Peng,Yuan Ping Feng
摘要
We performed ab initio calculation on the pristine and carbon-doped (5,5) and (9,0) BN nanotubes. It was found that carbon substitution for either a single boron or a single nitrogen atom in the BN nanotubes can induce spontaneous magnetization. Calculations based on density functional theory with the local spin density approximation on the electronic band structure revealed a spin polarized, dispersionless band near the Fermi energy. The magnetization can be attributed to the carbon 2p electron. Compared to other theoretical models of light-element or metal-free magnetic materials, the carbon-doped BN nanotubes are more experimentally accessible and can be potentially useful.
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