Physics – Condensed Matter – Materials Science
Scientific paper
2005-09-09
Phys. Rev. B 72, 155317 (2005)
Physics
Condensed Matter
Materials Science
10 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
Scientific paper
10.1103/PhysRevB.72.155317
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.
Al-Sharif A. I.
Boeck S.
Fuchs Madeleine
Neugebauer Joerg
Qteish Abdallah
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