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HL: Fachverband Halbleiterphysik
HL 83: Oxide Semiconductors (joined session with CPP, DS)
HL 83.2: Talk
Friday, March 24, 2017, 10:00–10:15, POT 51
Self-consistent hybrid functional calculations: Electronic and optical properties of oxide semiconductors — •Daniel Fritsch1, Benjamin Morgan1, and Aron Walsh1,2 — 1Department of Chemistry, University of Bath, BA2 7AY Bath, UK — 2Department of Materials, Imperial College London, SW7 2AZ London, UK
Owing to limitations of existing approximate exchange-correlation functionals, band gaps of semiconductors and insulators are often severely underestimated in density functional theory calculations. 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.
A recent self-consistent hybrid functional [1] removes this empiricism and offers a new approach for parameter-free hybrid functional investigations. Moreover, it provides a better starting point for many-body perturbation calculations based on the GW approximation. Applying this approach to a range of oxide semiconductors, we report on the electronic and optical properties, and compare them to other theoretical and experimental data.
J. H. Skone et al., Phys. Rev. B 89, 195112 (2014).