Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 130, Issue 51, Pages 17409-17412Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja8052249
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Funding
- Department of Energy Office of Basic Energy Sciences [DE-FG02-07ER46431]
- Office of Naval Research [N00014-07-1-0409]
- Force Office of Scientific Research [FA9550-07-1-0397]
- US DoD
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We use first-principles density functional theory (DFT) calculations to investigate the ground-state structures of PbTiO3 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 PbTiO3 while maintaining or enhancing polarization. They are promising candidates for use as semiconducting ferroelectric substrates for solar conversion devices.
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