Band-structure pseudopotential calculation of zinc-blende and wurtzite AlN, GaN, and InN

Abstract

The electronic properties of the zinc-blende and wurtzite group-III nitride compound semiconductors AlN, GaN, and InN are studied within the empirical pseudopotential approach. Using ionic model potentials and the static dielectric screening function derived by Levine and Louie [Z.H. Levine and St.G. Louie, Phys. Rev. B 25, 6310 (1982)], the cationic and anionic model potential parameters were obtained from zinc-blende AlN, GaN, and InN experimental data. Exploiting the concept of transferable model potentials, we calculated the band structure of group-III nitrides in zinc-blende and wurtzite phase using the same ionic model potential parameters. Within this step we had to include the anisotropy of wurtzite crystals into the screening function. From the empirical fits for the effective masses at the $\ensuremath{\Gamma}$ point, also a complete set of Luttinger and Luttinger-like $\mathbf{k}\ensuremath{\cdot}\mathbf{p}$ parameters has been extracted for zinc-blende and wurtzite nitrides, respectively.