Structural and electronic properties of zinc blende B_xGa_(1-x)N nitrides

摘要

First principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende GaN, BN and B_xGa_(1-x)N solid solutions. We have calculated lattice parameters, bulk modulus, pressure derivative and B_xGa_(1-x)N band gap energy for zinc blende-type crystals of the compositions x = 0, 0.25, 0.5, 0.75, 1. Discussions will be given in comparison with results obtained with other available theoretical and experimental results.