Theoretical Calculations of Cohesive and Electronic Properties of Quaternary AlGaInN Alloys

摘要

We present theoretical studies of the AlGalnN nitride quaternary alloys. The studies are based on ab initio calculations performed within the density functional theory and virtual crystal approximation. The equilibrium lattice constants, bulk moduli, and elastic constants were calculated for the whole possible range of concentrations of the alloy constituents. The theoretical values were then fitted with second- and third-order polynomials. For all properties studied, the considerable bowing was observed.