New Highly Polar Semiconductor Ferroelectrics through d[sup8] Cation-O Vacancy Substitution into PbTiO[sub3]: A Theoretical Study.

We use first-principles density functional theory (DFT) calculations to investigate the ground- state structures of PbTiO[sub3] 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. W...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 130; no. 51; pp. 17409 - 17413
Main Authors:	Bennett, Joseph W., Grinberg, IIya, Rappe, Andrew M.
Format:	Article
Published:	American Chemical Society 12/24/2008
Subjects:	Ferroelectric crystals Cations Semiconductors Density functionals Polarization (Electricity)
Online Access:	View this record in EBSCOhost