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- W2331903962 abstract "We investigate the stability of O, Ti, and Sr vacancies in SrTiO${}_{3}$ and their interactions with hydrogen impurities. Based on density functional calculations with a hybrid functional, we analyze formation energies, binding energies, and H-related vibrational modes. We find that interstitial hydrogen (H${}_{i}^{+}$) and substitutional hydrogen on an oxygen site (H${}_{mathrm{O}}$) both act as shallow donors and are likely to contribute to unintentional $n$-type conductivity. Hydrogen can also bind to Ti vacancies in the form of (${V}_{mathrm{Ti}}$-H)${}^{ensuremath{-}3}$ and (${V}_{mathrm{Ti}}$-2H)${}^{ensuremath{-}2}$ complexes. Sr vacancies can form (${V}_{mathrm{Sr}}$-H)${}^{ensuremath{-}}$ or accommodate an H${}_{2}$ molecule in the form of (${V}_{mathrm{Sr}}$-H${}_{2}$)${}^{ensuremath{-}2}$ complex. The latter provides an explanation for the ``hidden'' hydrogen recently observed in annealing experiments [M. C. Tarun and M. D. McCluskey, J. Appl. Phys. 109, 063706 (2011)]." @default.
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- W2331903962 date "2014-02-04" @default.
- W2331903962 modified "2023-10-02" @default.
- W2331903962 title "Hydrogenated vacancies and hidden hydrogen in SrTiO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>" @default.
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- W2331903962 doi "https://doi.org/10.1103/physrevb.89.075202" @default.
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