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Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Alkauskas, Audrius et al.
Infoscience Epfl · Other
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densitydynamicsenergyself
density-functional theory, molecular-dynamics, derivative discontinuities, electron-affinities, orbital energies, relaxation part, self-energy, 1st-principles
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Record · ID 257814
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