• Open Access

Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN

Patrick Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, J. Neugebauer, and M. Scheffler
Phys. Rev. B 77, 075202 – Published 19 February 2008

Abstract

We have derived consistent sets of band parameters (band gaps, crystal field splittings, band-gap deformation potentials, effective masses, and 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 to overcome the limitations of local-density or gradient-corrected DFT functionals. The band structures in the vicinity of the Γ point have been used to directly parametrize a 4×4 kp Hamiltonian to capture nonparabolicities 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.

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  • Received 26 October 2007

DOI:https://doi.org/10.1103/PhysRevB.77.075202

This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

Authors & Affiliations

Patrick Rinke1,*, M. Winkelnkemper1,2, A. Qteish3, D. Bimberg2, J. Neugebauer4, and M. Scheffler1

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
  • 2Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin, Germany
  • 3Department of Physics, Yarmouk University, 21163-Irbid, Jordan
  • 4Department of Computational Materials Design, Max-Planck-Institut fur Eisenforschung, D-40237 Düsseldorf, Germany

  • *rinke@fhi-berlin.mpg.de

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Issue

Vol. 77, Iss. 7 — 15 February 2008

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