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20072021
most citedPost density functional theoretical studies of highly polar semiconductive Pb(TiNi)O solid solutions: The effects of cation arrangement on band gap

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cond-mat.mtrl-sci2007★ 1 cited

Bonding of H in O vacancies of ZnO

H. Takenaka, D. J. Singh

We investigate the bonding of H in O vacancies of ZnO using density functional calculations. We find that H is anionic and does not form multicenter bonds with Zn in this compound.