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

Rinke, Patrick; Winkelnkemper, Momme; Qteish, A.; Bimberg, D.; Neugebauer, Jörg; Scheffler, Matthias

doi:10.1103/physrevb.77.075202

Cited by 374 publications

(306 citation statements)

References 136 publications

(203 reference statements)

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“…The decrease of the band gap with increasing lattice constant is the usual behavior in covalent semiconductors. Our values are comparable to those of Rinke et al 13 : −9.8 eV for AlN, −7.6 for GaN, and −4.2 for InN.…”

Section: Discussionsupporting

confidence: 79%

“…For InN no experimental value is available for the u-parameter, but our value agrees well with that of de Carvalho et al 15 , 0.378, Svane et al 14 . 0.379 and Rinke et al 13 , 0.380.…”

Section: A Band Structure Parametersmentioning

confidence: 99%

“…Among the group-III nitrides, InN requires perhaps the most important revisions because its band gap is now accepted 16,17 to be 0.7 eV while it was long believed to be about 1.89 eV. 18 Rinke et al 13 used G 0 W 0 quasiparticle band structures starting from optimized effective potential exact exchange + LDA correlation, but focused on the fit only very near the Γ-point. de Carvalho et al 15 use G 0 W 0 starting from hybrid functional HSE calculations.…”

Section: Introductionmentioning

confidence: 99%

“…[8][9][10] Because there were significant discrepancies on these parameters from different groups, and validation of these parameters by experimental methods is indirect, some efforts were made to arrive at a recommended set of values. 11,12 Recently, there has been a resurgence of interest [13][14][15] in improving these valence band parameters because more accurate band structure methods have become available going beyond the local density approximation used in the work of the 90s. Among the group-III nitrides, InN requires perhaps the most important revisions because its band gap is now accepted 16,17 to be 0.7 eV while it was long believed to be about 1.89 eV.…”

Section: Introductionmentioning

confidence: 99%

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Valence band effective-mass Hamiltonians for the group-III nitrides from quasiparticle self-consistentGWband structures

Punya

Lambrecht

2012

Phys. Rev. B

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We present band gaps, electron effective masses and valence band effective mass Hamiltonian parameters as well as strain deformation potentials of the crystal field splittings for AlN, GaN and InN obtained from quasiparticle self-consisent GW calculations. Excellent agreement is obtained with experimental data for the crystal field and spin-orbit coupling splittings of bulk AlN and GaN. For InN, the discrepancy on the crystal field splitting is likely due to the residual strain in InN thin films from which that experimental value was extracted. We obtain a negative spinorbit splitting for InN, which is plausible in view of the stronger negative contribution of In-4d in InN than Ga-3d in GaN. The inverse effective mass parameters Ai agree well with previous G0W0 calculations except for A6. We find that the A6 parameter describing the band dispersion in directions intermediate between in-and perpendicular to the basal plane is not well described by the quasicubic approximation. Good agreement with the most reliable experimental data is obtained for hole effective mass parameters in AlN and GaN, extracted from exciton binding energies and their fine structure. For InN and GaN, the spin-splittings of the bands in the plane due to spin-orbit coupling requires the inclusion of linear in k and spin terms.

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Section: Discussionsupporting

confidence: 79%

“…For InN no experimental value is available for the u-parameter, but our value agrees well with that of de Carvalho et al 15 , 0.378, Svane et al 14 . 0.379 and Rinke et al 13 , 0.380.…”

Section: A Band Structure Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Valence band effective-mass Hamiltonians for the group-III nitrides from quasiparticle self-consistentGWband structures

Punya

Lambrecht

2012

Phys. Rev. B

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“…The actual reason is still a matter of debate but it is likely that it is associated to the absence of strong short-range correlations in the GW approximation. 35,42,63,[105][106][107][108][109][110] The error in the band gap can be considerable and the binding energies of semicore d electrons ͑⑀ d ͒ are significantly underestimated. Miyake et al 47 have recently studied ZnS in G 0 W 0 @ LDA+ U with a particular emphasis on the d-band position.…”

Section: Zns: Semicore D Statesmentioning

confidence: 99%

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

et al. 2010

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First-principles modeling of systems with localized d states is currently a great challenge in condensedmatter physics. Density-functional theory in the standard local-density approximation ͑LDA͒ proves to be problematic. This can be partly overcome by including local Hubbard U corrections ͑LDA+ U͒ but itinerant states are still treated on the LDA level. Many-body perturbation theory in the GW approach offers both a quasiparticle perspective ͑appropriate for itinerant states͒ and an exact treatment of exchange ͑appropriate for localized states͒, and is therefore promising for these systems. LDA+ U has previously been viewed as an approximate GW scheme. We present here a derivation that is simpler and more general, starting from the static Coulomb-hole and screened exchange approximation to the GW self-energy. Following our previous work for f-electron systems ͓H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 102, 126403 ͑2009͔͒ we conduct a systematic investigation of the GW method based on LDA+ U͑GW @LDA+U͒, as implemented in our recently developed all-electron GW code FHI-gap ͑Green's function with augmented plane waves͒ for a series of prototypical d-electron systems: ͑1͒ ScN with empty d states, ͑2͒ ZnS with semicore d states, and ͑3͒ late transition-metal oxides ͑MnO, FeO, CoO, and NiO͒ with partially occupied d states. We show that for ZnS and ScN, the GW band gaps only weakly depend on U but for the other transition-metal oxides the dependence on U is as strong as in LDA+ U. These different trends can be understood in terms of changes in the hybridization and screening. Our work demonstrates that GW @LDA+U with "physical" values of U provides a balanced and accurate description of both localized and itinerant states.

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