Abstract
We present first-principles calculations of the structural and thermodynamic properties of cubic BxGa1−xN and BxAl1−xN alloys. The calculations are based on the generalized quasichemical approach to disorder and composition effects and a pseudopotential-plane-wave approximation. The bulk moduli and lattice constants are found to vary linearly with the alloy composition. Due to the large lattice mismatch between BN and binaries GaN and AlN, the phase diagrams display large miscibility gaps in the temperature range usually adopted to grow the corresponding alloys. This explains the difficulties reported in growing these alloys with boron content higher than 0.1.
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