Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Sijia Ke, Stephen E. Gant, Leeor Kronik, Jeffrey B. Neaton,
| Summary:
We use density functional theory (DFT) with non-empirically tuned screened
range-separated hybrid (SRSH) functionals to calculate the electronic
properties of native zinc and oxygen vacancy point defects in ZnO, and we
predict their defect levels for thermal and optical transitions in excellent
agreement with available experiments and prior calculations that use empirical
hybrid functionals. The ability of this non-empirical first-principles
framework to accurately predict quantities of relevance to both bulk and defect
level spectroscopy enables high-accuracy DFT calculations with non-empirical
hybrid functionals for defect physics, at a reduced computational cost.
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