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First-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces

Description: Article on first-principles investigations of the dielectric properties of polypropylene/metal-oxide interfaces. Nanoscale-resolved dielectric properties of polypropylene/metal-oxide (alumina, PbTiO₃) interfaces and of the corresponding surfaces are investigated via first-principles calculations.
Date: October 30, 2009
Creator: Yu, Liping; Ranjan, Vivek; Buongiorno Nardelli, Marco & Bernholc, Jerry
open access

Equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations

Description: Article on the equivalence of dipole correction and Coulomb cutoff techniques in supercell calculations. In this work, the authors compare the dipole correction and Coulomb cutoff methods under the same conditions in the framework of plane-wave based density-functional theory.
Date: June 3, 2008
Creator: Yu, Liping; Ranjan, Vivek; Lu, W.; Bernholc, Jerry & Buongiorno Nardelli, Marco
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