Structural and electronic properties of zinc blende BxGa1−xN nitrides

First principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende GaN, BN and BxGa1−xN solid solutions. We have calculated lattice parameters, bulk modulus, pressure derivative and BxGa1−xN 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.

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