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• W1672643721 abstract "Previous experimental indications of ferroelectricity with Curie temperature (TC) of 747 K in BaTi2O5 are confirmed through assessment of its structural stability and estimation of its spontaneous polarization using first-principles density functional theory calculations. The present work establishes that the polarization is observed along b axis only and determines its structural origin with calculations of the Born effective charges. We find its piezoelectric response is comparable to that of PbTiO3, which with its high TC and nonperovskite structure should open up possibilities for new lead-free ferroelectric materials." @default.
• W1672643721 created "2016-06-24" @default.
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• W1672643721 date "2004-05-28" @default.
• W1672643721 modified "2023-09-30" @default.
• W1672643721 title "A lead-free high-TC ferroelectric BaTi2O5: A first-principles study" @default.
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• W1672643721 doi "https://doi.org/10.1063/1.1757021" @default.
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