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HL: Fachverband Halbleiterphysik

HL 27: Zinc Oxide and Zinc Selenide

HL 27.4: Talk

Tuesday, March 8, 2016, 10:15–10:30, H17

Self-consistent hybrid functional calculations: Implications for structural and electronic properties of oxide semiconductors — •Daniel Fritsch, Benjamin Morgan, and Aron Walsh — Department of Chemistry, University of Bath, Claverton Down, BA2 7AY Bath, UK

Density functional theory has proven hugely successful in the calculation of structural properties of condensed matter systems and the electronic properties of simple metals. Band gaps of semiconductors and insulators, however, are often severely underestimated due to the limitations of existing approximate exchange-correlation functionals. Considerable improvements are possible by including a fraction of Hartree-Fock exchange, constructing a so-called “hybrid” functional. The precise proportion of Hartree-Fock exchange is typically treated as an empirical parameter chosen from intuition and experimental calibration.

This empirism can be removed with a recent self-consistent hybrid functional for condensed systems [1], which offers a new approach for parameter-free hybrid functional investigations. Using this approach, we report on the implications for structural and electronic properties of oxide semiconductors, with ZnO, SnO₂, and MgO as specific examples. Structural and electronic properties will be compared to theoretical and experimental data, showing considerable improvement with respect to previous approaches.
J. H. Skone et al., Phys. Rev. B 89, 195112 (2014).