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- W2472802144 abstract "The electronic band structures and band gap bowing parameters of InxGa1-xN are studied by the firstprinciples method based on the density functional theory. Calculations by employing both the Heyd-ScuseriaErnzerh of hybrid functional（HSE06） and the Perdew-Burke-Ernzerhof（PBE） one are performed. We found that the theoretical band gap bowing parameter is dependent significantly on the calculation method, especially on the exchange-correlation functional employed in the DFT calculations. The band gap of InxGa1-xN alloy decreases considerably when the In constituent x increases. It is the interactions of s–s and p–p orbitals between anions and cations that play significant roles in formatting the band gaps bowing. In general, the HSE06 hybrid functional could provide a good alternative to the PBE functional in calculating the band gap bowing parameters." @default.
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- W2472802144 date "2016-01-01" @default.
- W2472802144 modified "2023-09-28" @default.
- W2472802144 title "Hybrid functional calculations on the band gap bowing parameters of In_xGa_（1-x）N" @default.
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