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- W2337221611 abstract "Crystal structure predictions of Pb0.5Ba0.5TiO3 alloys under different pressures are performed based on the particle swarming optimization algorithm. The predicted stable ground-state and high-pressure phases are tetragonal ferroelectric (I4mm) and cubic para-electric (Fmm), respectively, whose structural details have not been reported. The pressure-induced colossal enhancements in piezoelectric response are associated with the mechanical and dynamical instabilities instead of polarization rotation. The band gap of the tetragonal phase is indirect and that of the cubic phase is always direct. As pressure increases, the alloy displays the similar band-gap behaviors to PbTiO3, while different from BaTiO3, which is attributed to the different orbital contributions to the valence bands. Our calculated results are in good agreement with the available data." @default.
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- W2337221611 date "2016-04-01" @default.
- W2337221611 modified "2023-10-18" @default.
- W2337221611 title "First-Principles Investigations of Pb 0.5 Ba 0.5 TiO 3 Alloys Based on Structure Predictions" @default.
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- W2337221611 doi "https://doi.org/10.1088/0256-307x/33/4/047701" @default.
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