Structural properties of AlN from first principles calculations

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Abstract.

We present first-principles calculations of structural properties of AlN in wurtzite, zinc-blende and rocksalt structures. The calculations are performed within the framework of the density-functional theory with both the local-density approximation and the generalized gradient approximation. The results are roughly in good agreement with the available experimental data and found to yield improved structural properties for AlN compared to the previous theoretical calculations. This may give a consistent theoretical description of the structural properties of AlN.