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First principles study of the interface between silicone and undoped/doped BaTiO3
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10.1063/1.4791755
/content/aip/journal/jap/113/6/10.1063/1.4791755
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/6/10.1063/1.4791755

Figures

Image of FIG. 1.
FIG. 1.

Atomistic models of seven layer thick (a) BaO- and (b) TiO2-terminated (001) BaTiO3 surface facets in a symmetric slab geometry and (c) polydimethyl siloxane (a model linear silicone) chain segment that were used further to simulate BaTiO3-silicone interface in the present study. The binding sites on the silicone chain are identified using black rectangles.

Image of FIG. 2.
FIG. 2.

Calculated layer-decomposed density of states (LaDOS) for the (001) (a) BaO- and (b) TiO2-terminated undoped BaTiO3-silicone interface. In each of the cases, the occupied and empty states are shown in yellow and red colors, respectively. The relaxed model defining various contributing layers across the interface are also shown on the left in each of the panels.

Image of FIG. 3.
FIG. 3.

Calculated layer-decomposed density of states (LaDOS) for the (001) (a) La-doped BaO- and (b) Mn-doped TiO2-terminated BaTiO3-silicone interface. In each of the cases, the occupied and empty states are shown in yellow and red colors, respectively. The relaxed model defining various contributing layers across the interface are also shown on the left in each of the panels. In each of the two panels, dopant atoms lie directly underneath the silicone chain.

Image of FIG. 4.
FIG. 4.

Difference electron density maps highlighting the electron charge density redistribution due to the silicone adsorption for the (a) La-doped BaO-, (b) Mn-doped TiO2-terminated (001) BaTiO3 surface. An isosurface corresponding to an electron charge density of 0.02 e/Å3 is shown in each of the panels. Red and blue colors have been used to represent depletion and accumulation of charge, respectively. The representation of atoms is same as that used in Figure 3 .

Tables

Generic image for table
Table I.

The calculated binding energies for various interface models investigated in the present study.

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/content/aip/journal/jap/113/6/10.1063/1.4791755
2013-02-14
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles study of the interface between silicone and undoped/doped BaTiO3
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/6/10.1063/1.4791755
10.1063/1.4791755
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