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

Abstract

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 \textit{et al.} Phys. Rev. B \textbf{89}, 195112 (2014)], which allows for a reliable and accurate calculation of material properties using a fully \textit{ab 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.

6 pages, 5 figures, 1 table

References in corpus (5)

• Self-consistent hybrid functional for condensed systems
• Density-based mixing parameter for hybrid functionals
• Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $GW$ band structure calculations and experiments
• Epitaxial strain effects in the spinel ferrites CoFe2O4 and NiFe2O4 from first principles
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Cited by in corpus (4)

• Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
• Electronic and optical properties of spinel zinc ferrite: $Ab$ $initio$ hybrid functional calculations
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides