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The electronic properties of zinc-blende B_xGa_(1-x)N alloys are comparatively investigated by employing both the Perdewe-Burkee-Ernzerhof generalized-gradient approximation(PBE-GGA) and the Heyd-ScuseriaErnzerhof screened hybrid functional methods(HSE06).HSE06 reproduced much closer ground-state properties to experiments.Large and composition-dependent bowing parameters b_Γ for the direct band gaps were obtained from both PBE and HSE06.The crossover composition where alloy switches from direct to indirect was predicted to occur at very similar x from PBE and HSE06.We can obtain direct gap B_xGa_(1-x)N with a gap value much larger than that of GaN by alloying x < 0.557 boron into GaN.
The electronic properties of zinc-blende B_xGa_ (1-x) N alloys are comparatively investigated by employing both the Perdewe-Burkee-Ernzerhof generalized-gradient approximation (PBE-GGA) and the Heyd- ScuseriaErnzerhof screened hybrid functional methods (HSE06) 5. Even more closer ground-state properties to experiments. Large and composition-dependent bowing parameters b_Γ for the direct band gaps were obtained from both PBE and HSE06. crossover composition where alloy switches from direct to indirect was predicted to occur at very similar x from PBE and HSE06.We can obtain direct gap B_xGa_ (1-x) N with a gap value much larger than that of GaN by alloying x <0.557 boron into GaN.