Doping effect on electronic and magnetic properties of Ag-doped single-walled (6,0) GaN nanotubes: First-principles study

Abstract

The electronic and magnetic properties of GaN wurtzite, un-doped, and Ag-doped single-walled (6,0) chiral GaN nanotubes (SWGaNNT) were investigated using Density Functional Theory and Local Spin Density Approximation methods within Hubbard U semiempirical correction (DFT-LSDA + U). In a consecutive DFT-LSDA + U electronic structure simulation, the effects of defects on the nature and origin of ferromagnetism (FM) are studied for an Ag-doped SWGaNNT system. For the Ag-doped GaN nanotube configurations, the energy gap decreases with increasing concentration of impurity. The total energy calculations for doped systems show the stability of the ferromagnetic phase. In the case of the Ag-doping GaN NT system, the wide energy gap is decreasing and the total magnetic moment of this system is ∼2.0 μB. From first-principles calculations, an Ag-doped GaN nanosystem can be made into a magnetic ferromagnetic material, and it is an important candidate for spintronics device applications.