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RESEARCH PRODUCT

Comparative ab initio calculations of SrTiO3/BaTiO3 and SrZrO3/PbZrO3 (0 0 1) heterostructures

Roberts I. EglitisSergey Piskunov

subject

Nuclear and High Energy PhysicsCondensed matter physicsChemistryBand gapHeterojunction02 engineering and technologyElectronic structure021001 nanoscience & nanotechnology01 natural sciencesChemical bondAb initio quantum chemistry methods0103 physical sciencesDensity functional theory010306 general physics0210 nano-technologyInstrumentation

description

Abstract Using a B3PW hybrid exchange–correlation functional within the density functional theory (DFT) we calculated from the first principles the electronic structure of BaTiO 3 /SrTiO 3 and PbZrO 3 /SrZrO 3 (0 0 1) interfaces. The optical band gap of both BaTiO 3 /SrTiO 3 and PbZrO 3 /SrZrO 3 (0 0 1) interfaces depends mostly from BaO or TiO 2 and SrO or ZrO 2 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 SrTiO 3 /BaTiO 3 and SrZrO 3 /PbZrO 3 (0 0 1) interfaces as compared to the BaTiO 3 and PbZrO 3 bulk.

yearjournalcountryeditionlanguage
2016-05-01Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
https://doi.org/10.1016/j.nimb.2015.07.003