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• W2888557978 abstract "The behavior of holes in the valence band of BaTiO3 is investigated using hybrid density-functional calculations. We find that holes tend to self-trap, localizing on individual O atoms and causing local lattice distortions, forming small hole-polarons. This takes place even in the absence of intrinsic defects or impurities. The self-trapped hole (STH) is more energetically favorable than the delocalized hole in the valence band. The calculated emission peak energy corresponding to the recombination of a conduction band electron with a STH can explain the observed photoluminescence at low temperatures. The stability of the STH, its migration barrier, and the related emission peak are then compared to those of SrTiO3." @default.
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• W2888557978 date "2018-08-23" @default.
• W2888557978 modified "2023-09-27" @default.
• W2888557978 title "Self-trapped holes in BaTiO₃" @default.
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• W2888557978 doi "https://doi.org/10.1063/1.5036750" @default.
• W2888557978 hasPublicationYear "2018" @default.
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