An Ab Initio Study of Intrinsic Stacking Faults in GaN

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Materials Science Forum (Volumes 457-460)

Edited by:

Roland Madar, Jean Camassel and Elisabeth Blanquet

Pages:

1617-1620

Citation:

H. Iwata et al., "An Ab Initio Study of Intrinsic Stacking Faults in GaN", Materials Science Forum, Vols. 457-460, pp. 1617-1620, 2004

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June 2004

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[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.