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HomeMaterials Science ForumMaterials Science Forum Vols. 457-460An Ab Initio Study of Intrinsic Stacking Faults in...

An Ab Initio Study of Intrinsic Stacking Faults in GaN

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Silicon Carbide and Related Materials 2003

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Periodical:

Materials Science Forum (Volumes 457-460)

Pages:

1617-1620

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.457-460.1617

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Online since:

June 2004

Authors:

Hisaomi Iwata, Sven Öberg, Patrick R. Briddon

Keywords:

First-Principle Calculations, Gallium Nitride (GaN), Stacking Fault

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© 2004 Trans Tech Publications Ltd. All Rights Reserved

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[12] H. P. Iwata, U. Lindefelt, S. Öberg, and P. R. Briddon: Physica B (2003), in press. -3 -2 -1.

[1] [2] [3] [4] [5] [6] Γ Μ Energy [eV] (a) -3 -2 -1.

[1] [2] [3] [4] [5] [6] Γ Μ Energy [eV] (b) Fig. 1. Kohn-Sham band structures along Γ-Μ for (a) perfect 2H-GaN (b) 2H-GaN with stacking fault.

0. 02 0. 04 -6/12 -4/12 -2/12 0 2/12 4/12 6/12.

0. 2 0. 4 0. 6 0. 8.

[1] Probability distribution along c-axis Position along c-axis [in units of supercell size].

0. 02 0. 04 0. 06 0. 08 0. 1 0. 12 -6/12 -4/12 -2/12 0 2/12 4/12 6/12.

0. 2 0. 4 0. 6 0. 8.

[1] Probability distribution along c-axis Position along c-axis [in units of supercell size] (a) (b) Fig. 2. Probability distribution projected onto the c axis, i. e., dxdyz)y, ψ(x, f(z).

[2] ∫∫= , for 2H-GaN: (a) the conduction band minimum and (b) the valence band maximum at Γ point. The normalization integral, ∫= z )dz'f(z'I(z) , is also shown (right-hand scale), together with the corresponding stacking sequence. Open and filled circles indicate Ga and N atoms, respectively.

Twice the screening length Cubic Hexagonal Hexagonal Fig. 3. Schematic illustration for the perturbation potential felt by an electron due to the effect of spontaneous polarization for a cubic inclusion in the hexagonal host crystal.