STRUCTURAL AND ELECTRONIC-PROPERTIES OF GROUP-III NITRIDES

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 agreemen t with a host of experimental data yielding a consistent theoretical d escription of this class of technologically important semiconductor co mpounds.