Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
Patrick Rinke,Momme Winkelnkemper,Abdallah Qteish,Dieter Bimberg,Jörg Neugebauer,Matthias Scheffler +5 more
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In this paper, the authors derived consistent sets of band parameters such as 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.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 point have been used to directly parametrize a 44 k·p 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.read more
Citations
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When group-III nitrides go infrared: New properties and perspectives
TL;DR: In this paper, the bandgap of InN was revised from 1.9 eV to a much narrower value of 0.64 eV, which is the smallest bandgap known to date.
Journal ArticleDOI
MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions.
TL;DR: For example, MN15 as mentioned in this paper gives the second smallest mean unsigned error (MUE) for 54 data on inherently multiconfigurational systems, and the smallest MUE for 313 single-reference chemical data, with MUEs for these three categories of 4.75, 1.85, and 0.25 kcal mol−1, respectively.
Journal ArticleDOI
Auger recombination rates in nitrides from first principles
TL;DR: In this article, the Auger coefficient for wurtzite InGaN is calculated from first-principles density-functional and many-body perturbation theory.
Valence band splittings and band offsets of AlN, GaN and InN.
Su-Huai Wei,Alex Zunger +1 more
TL;DR: In this article, first principles electronic structure calculations on wurtzite AlN, GaN, and InN reveal crystal field splitting parameters ΔCF of −217, 42, and 41 meV, respectively.
Journal ArticleDOI
Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN.
TL;DR: Band gaps and band alignments for AlN, GaN, InN, and InGaN alloys are investigated using density functional theory and it is found that relative alignments are less sensitive to the choice of XC functional.
References
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The ground state of the electron gas by a stochastic method
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Journal ArticleDOI
Band parameters for III–V compound semiconductors and their alloys
TL;DR: In this article, the authors present a comprehensive, up-to-date compilation of band parameters for the technologically important III-V zinc blende and wurtzite compound semiconductors.
Journal ArticleDOI
New method for calculating the one-particle green's function with application to the electron-gas problem
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