Valence-band splittings in cubic and hexagonal AlN, GaN, and InN

Modern parameter-free band-structure calculations are applied to the uppermost valence bands near the Γ point. They are based on a nonlocal exchange-correlation starting point for the iteration of the quasiparticle equation and include spin-orbit interaction. The Ga 3 d and In 4 d electrons remarkab...

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Bibliographic Details
Published in:Applied physics letters 2010-12, Vol.97 (23), p.232101-232101-3
Main Authors: Cláudio de Carvalho, Luiz, Schleife, André, Fuchs, Frank, Bechstedt, Friedhelm
Format: Article
Language:English
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Summary:Modern parameter-free band-structure calculations are applied to the uppermost valence bands near the Γ point. They are based on a nonlocal exchange-correlation starting point for the iteration of the quasiparticle equation and include spin-orbit interaction. The Ga 3 d and In 4 d electrons remarkably influence the valence-band splittings. Quasiparticle effects shrink the crystal-field splitting Δ cf for GaN and increase the inverted Γ 1 − Γ 5 distance for AlN. Beyond the quasicubic approximation, we find a small anisotropy of the spin-orbit splittings. While for AlN Δ so does only weakly depend on the crystal structure, variations are found between zinc blende and wurtzite for GaN or InN.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.3524234