Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study

Abstract

In this study, the vanadium-doped single-walled silicon carbide (SWSiC-V) nanotube at the electronic and magnetic features are theoretically explored make use a local spin density estimate (LDA) and density functional theory (DFT) methods, consider the Hubbard U-corrections. These features were modeled for the occasions where one or two silicon atoms were changed by vanadium atoms in the silicon carbide nanotube. The first-principles computed majority and minority spin energy band gaps for one-wall chiral silicon carbide vanadium nanotube structures are approximately 1.4 eV and 0.6, respectively. A SiC nanotube with V doping equal to ∼1.001 µB induces the magnetization and this magnetic material has an overall magnetic moment even though the undoped SiC system is non-magnetic. States density population computations shown magnetization of SiC-V one wall nanotube mainly due to the 3d and 2p- orbitals of V dopant and the orbital carbon atoms. According to the results of calculations of the overall energy of the ferromagnetic phase was then found to be more stable than the FM and AFM phases for vanadium doped single-walled silicon carbide nanotube systems.