The electronic structure and ferromagnetism of TM (TM=V, Cr, and Mn)-doped BN(5, 5) nanotube: A first-principles study

✍ Scribed by K.H. He; G. Zheng; G. Chen; M. Wan; G.F. Ji

• Publisher: Elsevier Science
• Year: 2008
• Tongue: English
• Weight: 388 KB
• Volume: 403
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2008.09.023

✦ Synopsis

We study the electronic structure and ferromagnetism of V-, Cr-, and Mn-doped single-wall BN(5, 5) nanotube by using polarized spin calculations within first principles. The optimized structures show that the transition-metal atoms move outwards and the calculated electronic properties demonstrate that the isolated V-, Cr-, and Mn-doped BN(5, 5) nanotubes show half-metallicity. The total ferromagnetic moments are 2m B , 3.02m B , and 3.98m B for V-, Cr-, and Mn-doped BN(5,5), respectively. The study suggests that such transition-metal (TM)-doped nanotubes may be useful in spintronics and nanomagnets.