First-principles calculations of effective-mass parameters of AlN and GaN

Suzuki, Motohiro; Uenoyama, Takeshi; Yanase, Akira

doi:10.1103/physrevb.52.8132

Cited by 606 publications

(318 citation statements)

References 27 publications

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“…2͒ and a value of m ‫ء‬ = 0.2Ϯ 0.02m 0 ͑m 0 is a free electron mass͒ was confirmed by theoretical calculations 3 and by a series of experiments performed by different methods on bulk 4 and epitaxial [5][6][7][8] wurtzite GaN. The largest value of 0.236m 0 was obtained from the measurement of the transition energy of shallow donors by the authors of Ref.…”

Section: Introductionmentioning

confidence: 53%

Quantum confinement effect on the effective mass in two-dimensional electron gas of AlGaN/GaN heterostructures

Kurakin

Vitusevich

Danylyuk

et al. 2009

Journal of Applied Physics

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We report the results of direct measurements and a theoretical investigation of the in-plane effective mass in the two-dimensional electron gas of nominally undoped AlGaN/GaN heterostructures with a different degree of quantum confinement. It is shown that in most cases the conduction band nonparabolicity effect is overestimated and the electron wave-function penetration into the barrier layer should be taken into account. The contribution of the wave-function hybridization is determined to play the dominant role. The band edge effective mass value is deduced to be (0.2±0.01)m0.

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Section: Introductionmentioning

confidence: 53%

Quantum confinement effect on the effective mass in two-dimensional electron gas of AlGaN/GaN heterostructures

Kurakin

Vitusevich

Danylyuk

et al. 2009

Journal of Applied Physics

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“…16,27 This approximation is based on the similarity between the zinc blende and wurtzite structures, in that they are both tetrahedrally bonded but with different stacking arrangements. For the cubic approximation, the following relations can be established between the Luttinger-like parameters:…”

Section: Resultsmentioning

confidence: 99%

“…14 The parameters can also be obtained by fitting the k•p band structure to that of more sophisticated calculations, as in Refs. [15][16][17]. In this paper we present a direct calculation of the k•p parameters and contrast it with a fitting approach.…”

Section: Introductionmentioning

confidence: 99%

Direct calculation ofk⋅pparameters for wurtzite AlN, GaN, and InN

2000

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The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. Electronic band structure calculations have been performed for the wurtzite structures of AlN, GaN, and InN. In particular, the conventional k•p valence band parameters A i (iϭ1 -7) have been computed from initial empirical pseudopotential calculations in two distinct ways. A Monte Carlo fitting of the k•p band structure to the pseudopotential data was used to produce one set. Another set was obtained directly from the formulas for the A i in terms of the momentum matrix elements and energy eigenvalues at the center of the Brillouin zone. Both methods of calculating the k•p parameters produce band structures in excellent agreement with the original empirical band calculations near the center of the Brillouin zone. The advantage of the direct method is that it produces a unique set of k•p parameters, in contrast to a fitting procedure in which a range of equally valid parameter sets can exist.

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“…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%

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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First-principles calculations of effective-mass parameters of AlN and GaN

Cited by 606 publications

References 27 publications

Quantum confinement effect on the effective mass in two-dimensional electron gas of AlGaN/GaN heterostructures

Quantum confinement effect on the effective mass in two-dimensional electron gas of AlGaN/GaN heterostructures

Direct calculation ofk⋅pparameters for wurtzite AlN, GaN, and InN

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

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