First-principles Study of Structural Properties of MgxZn1-xO ternary alloys

Abstract

First-principles calculations have been carried out to investigate the structural and electronic properties of MgxZn1-xO ternary alloys. The calculations are performed using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory(DFT). We conclude that the structural properties of these materials, in particular the composition dependence on the lattice constant and the band gap is found to be linear. The a-axis length in the lattice gradually increases, while the c-axis length decreases with the increase in Mg doping concentration, and be corresponded with the Vegard's law linear rule. The lattice parameters of the MgxZn1-xO ternary alloys are consistent with experimental data and other theoretical results. We found in the conduction band portion, the Mg 2p 2s states are moved to high energy region as the Mg content increases, so the band gap increases.