Electronic and structural properties of zincblende AlxGa1-xN

Numerical calculations based on first-principles are applied to study the electronic and structural properties of zincblende AlxGa1-xN. The results show that the lattice constant has a very small deviation from the linear Vegard’s law. The direct and indirect bowing parameters of 0.295±0.034 eV and -0.125±0.060 eV are obtained, respectively, and there is a direct-indirect crossover near x=0.692. Besides, the bulk moduli and their pressure derivatives are monotonically increased with an increase of the aluminum composition x. The deviation parameter of the bulk modulus of -5.32±1.60 GPa is obtained.