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Updated: Jun 26, 2026

Synthesis of Non-uniformly Pr-doped SrTiO3 Ceramics and Their Thermoelectric Properties
Published on: August 15, 2015
New highly polar semiconductor ferroelectrics through d8 cation-O vacancy substitution into PbTiO3: a theoretical
Joseph W Bennett1, Ilya Grinberg, Andrew M Rappe
1The Makineni Theoretical Laboratories, Department of Chemistry, Philadelphia, Pennsylvania 19104, USA.
Abstract:
We use first-principles density functional theory (DFT) calculations to investigate the ground-state structures of PbTiO(3) solid solutions containing Ni, Pd, and Pt. Anomalous effective charges are reported, including the first report of negative Born effective charges for nominal +2 cations. We predict that these proposed materials will display a decreased band gap when compared to PbTiO(3) while maintaining or enhancing polarization. They are promising candidates for use as semiconducting ferroelectric substrates for solar conversion devices.
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