Transferable tight-binding parametrization for the group-III nitrides

Jancu, J.-M.; Bassani, F.; Sala, F. Della; Scholz, R.
December 2002
Applied Physics Letters;12/16/2002, Vol. 81 Issue 25, p4838
Academic Journal
We present accurate tight-binding (TB) parametrizations of the quasi-particle band structures of AlN, GaN, and InN, both for the zincblende and wurtzite phases. For this purpose, an empirical sp³d[sup 5]s[sup *] nearest-neighbor TB model including the spin-orbit interaction is used, ensuring the transferabiliy of the Slater-Koster parameters to changes in the structural environment. The present approach results in excellent agreement with experimental band positions and ab initio calculations for the lowest conduction band and the valence-band splittings. As a first application, we investigate the electronic band structure of an ordered A[sub 0.5]Ga[sub 0.5]N alloy in the wurtzite phase.


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