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

Luiz Cláudio De Carvalho; Andŕ Schleife; Frank Fuchs; Friedhelm Bechstedt

doi:10.1063/1.3524234

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

Luiz Cláudio De Carvalho, Andŕ Schleife, Frank Fuchs, Friedhelm Bechstedt

Research output: Contribution to journal › Article › peer-review

Abstract

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 3d and In 4d electrons remarkably influence the valence-band splittings. Quasiparticle effects shrink the crystal-field splitting Δ_cf for GaN and increase the inverted Γ₁ - Γ₅ distance for AlN. Beyond the quasicubic approximation, we find a small anisotropy of the spin-orbit splittings. While for AlN Δso does only weakly depend on the crystal structure, variations are found between zinc blende and wurtzite for GaN or InN.

Original language	English (US)
Article number	232101
Journal	Applied Physics Letters
Volume	97
Issue number	23
DOIs	https://doi.org/10.1063/1.3524234
State	Published - Dec 6 2010
Externally published	Yes

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Physics and Astronomy (miscellaneous)

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10.1063/1.3524234

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

abstract = "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 3d and In 4d electrons remarkably influence the valence-band splittings. Quasiparticle effects shrink the crystal-field splitting Δcf for GaN and increase the inverted Γ1 - Γ5 distance for AlN. Beyond the quasicubic approximation, we find a small anisotropy of the spin-orbit splittings. While for AlN Δso does only weakly depend on the crystal structure, variations are found between zinc blende and wurtzite for GaN or InN.",

author = "{Cl{\'a}udio De Carvalho}, Luiz and And{\'r} Schleife and Frank Fuchs and Friedhelm Bechstedt",

note = "Funding Information: Scientific discussions with R. Goldhahn are acknowledged. We thank the European Community for financial support within the EU ITN RAINBOW (Grant No. 2008-2133238) and the EU e-I3 ETSF (Grant No. 211956) as well the Deutsche Forschungsgemeinschaft (Project No. Be1346/20-1). A.S. thanks the Carl-Zeiss Stiftung for the support.",

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AU - Cláudio De Carvalho, Luiz

AU - Schleife, Andŕ

AU - Fuchs, Frank

AU - Bechstedt, Friedhelm

N1 - Funding Information: Scientific discussions with R. Goldhahn are acknowledged. We thank the European Community for financial support within the EU ITN RAINBOW (Grant No. 2008-2133238) and the EU e-I3 ETSF (Grant No. 211956) as well the Deutsche Forschungsgemeinschaft (Project No. Be1346/20-1). A.S. thanks the Carl-Zeiss Stiftung for the support.

PY - 2010/12/6

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N2 - 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 3d and In 4d electrons remarkably influence the valence-band splittings. Quasiparticle effects shrink the crystal-field splitting Δcf for GaN and increase the inverted Γ1 - Γ5 distance for AlN. Beyond the quasicubic approximation, we find a small anisotropy of the spin-orbit splittings. While for AlN Δso does only weakly depend on the crystal structure, variations are found between zinc blende and wurtzite for GaN or InN.

AB - 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 3d and In 4d electrons remarkably influence the valence-band splittings. Quasiparticle effects shrink the crystal-field splitting Δcf for GaN and increase the inverted Γ1 - Γ5 distance for AlN. Beyond the quasicubic approximation, we find a small anisotropy of the spin-orbit splittings. While for AlN Δso does only weakly depend on the crystal structure, variations are found between zinc blende and wurtzite for GaN or InN.

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

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