Physics – Condensed Matter – Materials Science
Scientific paper
2008-01-02
Physics
Condensed Matter
Materials Science
16 pages including 4 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
Scientific paper
10.1103/PhysRevB.77.075202
We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, GaN, and InN in the zinc-blende and wurtzite phases employing many-body perturbation theory in the G0W0 approximation. The G0W0 method has been combined with density-functional theory (DFT) calculations in the exact-exchange optimized effective potential approach (OEPx) to overcome the limitations of local-density or gradient-corrected DFT functionals (LDA and GGA). The band structures in the vicinity of the Gamma-point have been used to directly parameterize a 4x4 k.p Hamiltonian to capture non-parabolicities in the conduction bands and the more complex valence-band structure of the wurtzite phases. We demonstrate that the band parameters derived in this fashion are in very good agreement with the available experimental data and provide reliable predictions for all parameters which have not been determined experimentally so far.
Bimberg Dieter
Neugebauer Jörg
Qteish Abdallah
Rinke Patrick
Scheffler Matthias
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