Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study

Abstract

The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave approach. The cation semicore d electrons are treated both as valence and as core states. The EXX bandgaps of AlN and GaN (obtained with the Ga 3d electrons included as core states) are in excellent agreement with previous EXX results, GW calculations and experiment. Inclusion of the semicore d electrons as valence states leads to a large reduction in the EXX bandgaps of GaN and InN. Contrary to common belief, the removal of the self-interaction, by the EXX approach, does not account for the large disagreement for the position of the semicore d electrons between the LDA results and experiment.

arXiv comment10 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

References in corpus (6)

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Cited by in corpus (5)

• Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
• Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
• Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
• Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems
• Comparison between exact and semilocal exchange potentials: An all-electron study for solids