Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs
Juan Ren1,3,*(),Ning-Chao Zhang2,Peng Wang1,Chao Ning1,Hong Zhang3,Xiao-Juan Peng4
1. School of Science, Xi’an Technological University, Xi’an 710032, China 2. College of Electronics and Information Engineering, Xi’an Technological University, Xi’an 710032, China 3. College of Physical Science and Technology, Sichuan University, Chengdu 610065, China 4. Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
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.
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