Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductors

The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed [Skone $\mathit{\text{et}}\mathit{\text{al.}}$ Phys. Rev. B $\mathbf{\text{89}}$, 195112 (2014)], which allows for a reliable and accurate calculation of material properties using a fully $\mathit{\text{ab}}\mathit{\text{initio}}$ procedure. Here, we apply this new functional to wurtzite ZnO, rutile SnO${}_2$, and rocksalt MgO. We present calculated structural, electronic, and optical properties, which we compare to results obtained with the PBE and PBE0 functionals. For all semiconductors considered here the self-consistent hybrid approach gives improved agreement with experimental structural data relative to the PBE0 hybrid functional for a moderate increase in computational cost, while avoiding the empiricism common to conventional hybrid functionals. The electronic properties are improved for ZnO and MgO, whereas for SnO${}_2$ the PBE0 hybrid functional gives best agreement with experimental data.