The infuence of compressive lattice deformations on the zone-center energy band properties of zincblende GaN and InN. Hybrid density functional results
Abstract:We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the Γ-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce accepted experimental values of the energy band gap of both compounds, the procedure includes modified exchange-correlation fractions in the HSE hybrid functional, changing from the standard value α = 0.25 to α = 0.43 (GaN) and α = 0.40 (InN). Within this environment, the work repo… Show more
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