Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes
First-principles calculations have been performed on the structural, electronic, and magnetic properties of seven 3d transition-metal (TM) impurities (V, Cr, Mn, Fe, Co, Ni, and Cu) doped armchair (5,5) and zigzag (8,0) beryllium oxide nanotubes (BeONTs). The results show that there exists a structural distortion around the 3d TM impurities with respect to the pristine BeONTs. The magnetic moment increases for V- and Cr-doped BeONTs and reaches a maximum for Mn-doped BeONT, and then decreases for Fe-, Co-, Ni-, and Cu-doped BeONTs successively, consistent with the predicted trend of Hund’s rule to maximize the magnetic moments of the doped TM ions. However, the values of the magnetic moments are smaller than the predicted values of Hund’s rule due to the strong hybridization between the 2p orbitals of the near O and Be ions of BeONTs and the 3d orbitals of the TM ions. Furthermore, the V-, Co-, and Ni-doped (5,5) and (8,0) BeONTs with half-metal ferromagnetism and thus 100% spin polarization character are good candidates for spintronic applications.