The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by
computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic
properties were investigated through the analysis of the band structures and density of states, and the mechanical
properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that
the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating
that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets):
C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4].