Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

Daniel Fritsch, Benjamin J. Morgan, Aron Walsh

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38 Scopus citations


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 et al., Phys. Rev. B 89:195112, 2014), which allows for a reliable and accurate calculation of material properties using a fully ab initio procedure. Here, we apply this new functional to wurtzite ZnO, rutile SnO2, 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 SnO2 the PBE0 hybrid functional gives the best agreement with experimental data.

Original languageEnglish
Article number19
JournalNanoscale Research Letters
Issue number1
StatePublished - 1 Dec 2017

Bibliographical note

Funding Information:
This research has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 641864 (INREP). This work made use of the ARCHER UK National Supercomputing Service ( ) via the membership of the UK’s HPC Materials Chemistry Consortium, funded by EPSRC (EP/L000202) and the Balena HPC facility of the University of Bath. BJM acknowledges support from the Royal Society (UF130329).

Publisher Copyright:
© 2017, The Author(s).


  • Density functional theory
  • Dielectric functions
  • Hybrid functionals
  • Semiconducting oxides


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