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• W2017388708 abstract "We investigate the microscopic structures of interstitial and substitutional hydrogen impurities in LiNbO3 through the first-principles pseudopotential total-energy calculations. The interstitial hydrogen is located between two O atoms and bonds to one of the oxygen atoms. The hydrogen impurity substituting Li is significantly displaced from the Li-site and strongly bonds to an oxygen atom and is located on a biaxial axis of an O triangle. We discuss the effect of hydrogen to the ferroelectric polarization and the energetics for the trap of the interstitial hydrogen at a Li vacancy." @default.
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• W2017388708 modified "2023-09-29" @default.
• W2017388708 title "Microscopic structure of hydrogen impurity in LiNbO3" @default.
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• W2017388708 doi "https://doi.org/10.1063/1.1376667" @default.
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