First principles study of the diatomic charged fluorides MF[sup ±], M=Sc, Ti, V, Cr, and Mn

The electronic structure and ferromagnet

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

✍ K.H. He; G. Zheng; G. Chen; M. Wan; G.F. Ji 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 388 KB

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 t