| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 8039862 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2016 | 4 Pages |
Abstract
Using a B3PW hybrid exchange-correlation functional within the density functional theory (DFT) we calculated from the first principles the electronic structure of BaTiO3/SrTiO3 and PbZrO3/SrZrO3 (0Â 0Â 1) interfaces. The optical band gap of both BaTiO3/SrTiO3 and PbZrO3/SrZrO3 (0Â 0Â 1) interfaces depends mostly from BaO or TiO2 and SrO or ZrO2 termination of the upper layer, respectively. Based on the results of our calculations we predict increase of the Ti-O and Zr-O chemical bond covalency near the SrTiO3/BaTiO3 and SrZrO3/PbZrO3 (0Â 0Â 1) interfaces as compared to the BaTiO3 and PbZrO3 bulk.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Surfaces, Coatings and Films
Authors
Sergei Piskunov, Roberts I. Eglitis,