Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs

• Published in: Frontiers of physics 2016-04, Vol.11 (2), p.67-73, Article 118101
• Main Authors: Ren, Juan, Zhang, Ning-Chao, Wang, Peng, Ning, Chao, Zhang, Hong, Peng, Xiao-Juan
• Format: Article
• Language: English
• Subjects: Astronomy; Astrophysics and Cosmology; Atomic; Condensed Matter Physics; Density functional theory; doping; Electron transfer; First principles; Magnetic properties; Magnetism; Molecular; Nanotechnology; Optical and Plasma Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Plane waves; Rare earth elements; RE atoms; Research Article; single-walled BN nanotubes; Spintronics; 密度泛函理论; 掺杂改性; 氮化硼纳米管; 电子结构; 磁性能; 稀土原子; 自旋电子学; 赝势平面波方法
• ISSN: 2095-0462; 2095-0470
• DOI: 10.1007/s11467-015-0533-6

Stable geometries, electronic structures, and magnetic properties of （8,0） and （4,4） single-walled BN nanotubes （BNNTs） doped with rare-earth （RE） atoms are investigated using the first-principles pseudopotential plane wave method with density functional theory （DFT）. The results show that these RE atoms can be effectively doped in BNNTs with favorable energies. Because of the curvature effect, the values of binding energy for RE-atom-doped （4,4） BNNTs are larger than those of the same atoms on （8,0） BNNTs. Electron transfer between RE-5d, 6s, and B-2p, N-2p orbitals was also observed. Furthermore, electronic structures and magnetic properties of BNNTs can be modified by such doping. The results show that the adsorption of Ce, Pm, Sm, and Eu atoms can induce magnetization, while no magnetism is observed when BNNTs are doped with La. These results are useful for spintronics applications and for developing magnetic nanostructures.