rubio-prb-48-11810

Data for reference rubio-prb-48-11810

Quasiparticle band structure of AlN and GaN

Angel Rubio, Jennifer L. Corkill, Marvin L. Cohen, Eric L. Shirley, Steven G. Louie

Physical Review B 48(16), 11810 (1993).

The ab initio pseudopotential method within the local- density approximation and the quasiparticle approach have been used to investigate the electronic properties of AlN and GaN in the wurtzite and zinc-blende structures. The quasiparticle band-structure energies are calculated using a model dielectric matrix for the evaluation of the electron self-energy. For this calculation, good agreement with the experimental results for the minimum band gaps in the wurtzite structure is obtained. In the zinc-blende structure we predict that AlN will be an indirect (Gamma to X) wide band-gap semiconductor (4.9 eV) and that GaN will have a direct gap of 3.1 eV at Gamma in good agreement with recent absorption experiments on cubic GaN (3.2-3.3 eV). A discussion of the direct versus indirect gap as well as other differences in electronic structure between the wurtzite and zinc- blende phases is presented. Other properties of quasiparticle excitations are predicted in this work and remain to be confirmed by experiment.

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