Abstract
Band structures of wurtzite InN under pressure are systematically investigated at various levels of theory. The main findings are summarized as follows: (I) The wurtzite phase remains mechanically and dynamically stable for a broad range of pressure. (II) As pressure increases, the band gap remains direct and increases nonlinearly. The G0W0+HSE06 approximation predicts the most accurate band gap for InN, which is larger than the HSE06 data and slightly smaller than the scGW0 data. The G0W0(HSE06) pressure coefficient dEg/dP and ground-state band gap is 3.10meV/kbar and 0.694eV, respectively, in excellent agreement with the experimental 3.0±0.1meV/kbar and 0.70eV (Li et al., 2003).
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