Electronic and structural properties of zincblende AlxIn1−xN

Numerical calculations based on first-principles are applied to study the electronic and structural properties of ternary zincblende AlInN alloy. The results indicate the lattice constant has a small deviation from the Vegard’s law. The direct and indirect bowing parameters of 4.731 ± 0.794 eV and 0.462 ± 0.285 eV are obtained, respectively, and there is a direct–indirect crossover near the aluminum composition of 0.817. The bulk modulus is monotonically increased with an increase of the aluminum composition, and the deviation parameter of bulk modulus of 10.34 ± 9.37 GPa is obtained. On the contrary, the pressure derivative of bulk modulus is monotonically decreased with an increase of the aluminum composition.