Self-Consistent Hybrid Functional Calculations

Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

Daniel Fritsch, Benjamin J. Morgan, Aron Walsh

Research output: Contribution to journalArticle

11 Citations (Scopus)

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 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
Volume12
Issue number1
DOIs
Publication statusPublished - 2017 Dec 1

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Electronic properties
Structural properties
Optical properties
functionals
optical properties
oxides
electronics
Density functional theory
Costs
Materials properties
Semiconductor materials
costs
rutile
wurtzite
density functional theory
Oxide semiconductors
titanium dioxide

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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Self-Consistent Hybrid Functional Calculations : Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors. / Fritsch, Daniel; Morgan, Benjamin J.; Walsh, Aron.

In: Nanoscale Research Letters, Vol. 12, No. 1, 19, 01.12.2017.

Research output: Contribution to journalArticle

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