Effective masses and valence-band splittings in GaN and AlN

Kim, Kwiseon; Lambrecht, Walter R. L.; Segall, B.; Schilfgaarde, Mark van

doi:10.1103/physrevb.56.7363

Cited by 241 publications

(200 citation statements)

References 37 publications

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“…Our crystal field splitting for GaN is in better agreement with experiment than previous results. It was already pointed out by Kim et al 10 that this value was likely overestimated by LDA (or GGA) because the Γ 1v valence band is repelled by the Γ 1c conduction band and hence, an underestimate of the gap results in an overestimate of the crystal field splitting. Clearly it is extremely sensitive to computational details, since it depends on the precise computational details of the GW method as well as the crystal structure, which must be truly strain free.…”

Section: Discussionmentioning

confidence: 99%

“…While in Kim et al 10 these were obtained by means of the quasicubic approximation from the previous parameters, we here determine it directly by fitting the bands in an intermediate direction. We will show explicitly that the quasicubic approximation is not sufficient.…”

Section: Effective Mass Hamiltonian and Procedures For Extractingmentioning

confidence: 99%

“…As described in detail in Kim et al 10 the A 7 parameter is related to the avoided band crossing of the light hole and crystal field split-off band. When it is set to zero the bands cross.…”

Section: Effective Mass Hamiltonian and Procedures For Extractingmentioning

confidence: 99%

“…Several previous works have fitted these parameters to firstprinciples band structure results. [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.…”

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: Discussionmentioning

confidence: 99%

Section: Effective Mass Hamiltonian and Procedures For Extractingmentioning

confidence: 99%

Section: Effective Mass Hamiltonian and Procedures For Extractingmentioning

confidence: 99%

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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“…These materials also require a complete asymmetric split between A i,+ and A i,− . The complete asymmetric split is not only required for the effective mass parameters A i of Vurgaftman and Meyer (2003), but also for the parameters given by Ren et al (1999); Dugdale et al (2000); Kim et al (1997), and Rezaei et al (2006).…”

Section: Ellipticity Analysis Of Wurtzite K · P Modelmentioning

confidence: 99%

Operator ordering, ellipticity and spurious solutions in k · p calculations of III-nitride nanostructures

2008

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We analyze the ellipticity of the standard k · p wurtzite model for the symmetrized and the Burt-Foreman operator ordering. We find that for certain situations the symmetrized Hamiltonian is unstable, leads to unplausible results and can cause spurious solutions. We show that the operator ordering in wurtzite must be completely asymmetric to be stable. The asymmetric operator ordering is elliptic and consequently no spurious solutions are obtained. Therefore we recommend the use of a complete asymmetric operator ordering for nitride device simulation.

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Exciton Energy Structure in Wurtzite GaN

Rodina¹,

Dietrich²,

Göldner³

et al. 1999

phys. stat. sol. (b)

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Results of theoretical and experimental magneto-optical studies of free excitons in wurtzite GaN are presented. The direct photoluminescence from free exciton states of high-quality GaN epilayers was studied by polarization-dependent magneto-optical measurements in magnetic fields up to 15 T. Zeeman splittings and diamagnetic shifts of the n = 1 and n = 2 states of the A exciton were observed for magnetic fields parallel and perpendicular to the hexagonal axis. The experimental data are described by a theory of the exciton energy structure in hexagonal semiconductors with wurtzite symmetry in the framework of the quasi-cubic approximation.

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Effective masses and valence-band splittings in GaN and AlN

Cited by 241 publications

References 37 publications

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

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

Operator ordering, ellipticity and spurious solutions in k · p calculations of III-nitride nanostructures

Exciton Energy Structure in Wurtzite GaN

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