Hybrid density functional calculations of the band gap of Gax In1-x N

Xifan Wu, Eric J. Walter, Andrew M. Rappe, Roberto Car, Annabella Selloni

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Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree-Fock) exchange in the density functional theory 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 In1-x Gax N using a 64-atom supercell model.

Original languageEnglish (US)
Article number115201
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
StatePublished - Sep 2 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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