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cond-mat.mtrl-sci2019★ 15 cited
Negative-U and polaronic behavior of the Zn-O divacancy in ZnO
Y. K. Frodason, K. M. Johansen, A. Alkauskas +1
Hybrid functional calculations reveal the Zn-O divacancy in ZnO, consisting of adjacent Zn and O vacancies, as an electrically active defect exhibiting charge states ranging from $…
cond-mat.mtrl-sci2018
Zn vacancy-donor impurity complexes in ZnO
Y. K. Frodason, K. M. Johansen, T. S. Bjørheim +2
Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy () complexed with common donor imp…