First-principles calculation of the electronic and topological properties of crystalline and amorphous AlxGa1−xN

摘要: Abstract We have performed a series of calculations the electronic and topological properties aluminum gallium nitride using density functional theory molecular dynamics. First we calculated basic parameters primitive crystalline cells to benchmark our results. Next, worked with supercells in order calculate bandgap bowing parameter Al x Ga 1 −  N alloy, which resulted value 0.784 eV. Finally studied amorphous alloy a-  = 0, 0.25, 0.5, 0.75, 1; report radial distribution functions, states bandgaps aforementioned systems.