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

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

2009-07-12

arxiv.org/abs/0907.2001v1

Physics

Condensed Matter

Materials Science

3 figures, 2 tables

Scientific paper

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.

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