Imagen de Portada
Código QR

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...

Descripción completa

Publicado en:Journal of the American Chemical Society Vol. 130; no. 51; pp. 17409 - 17413
Autores principales: Bennett, Joseph W., Grinberg, IIya, Rappe, Andrew M.
Formato: Artículo
Publicado: American Chemical Society 12/24/2008
Materias:
Ferroelectric crystals
Cations
Semiconductors
Density functionals
Polarization (Electricity)
Acceso en línea:Ver este registro en EBSCOhost
Sumario: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. We predict that these proposed materials will display a decreased band gap when compared to PbTiO[sub3] while maintaining or enhancing polarization. They are promising candidates for use as semiconducting ferroelectric substrates for solar conversion devices.