Hybrid density functional calculations of the band gap of Ga${}_x$In${}_{1-x}$N

Abstract

Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of band gaps of semiconductors compared with local and semilocal approximations. Based on a recently developed order-$N$ method for calculating the exact exchange in extended insulating systems, we have implemented an efficient scheme to determine the hybrid functional band gap. We use this scheme to study the band gap and other electronic properties of the ternary compound In${}_{1-x}$Ga${}_x$N using a 64-atom supercell model.

3 figures, 2 tables

References in corpus (7)

• Fractional charge perspective on the band-gap in density-functional theory
• Quasiparticle band structure based on a generalized Kohn-Sham scheme
• Order-N implementation of exact exchange in extended systems
• Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
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• Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional
• Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

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