Abstract
We present first-principles calculations of structural and electronic properties of group-III nitrides in wurtzite and zinc-blende structure. For a most accurate treatment of these wide-band-gap semiconductors within local density approximation we employ our self-interaction- and relaxation-corrected pseudopotentials together with Gaussian-orbital basis sets. The results for BN, AlN, GaN, and InN are in good agreement with a host of experimental data yielding a consistent theoretical description of this class of technologically important semi- conductor compounds. [S0163-1829(97)05119-9]
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