6533b7d3fe1ef96bd125fe73

RESEARCH PRODUCT

First principles hybrid DFT calculations of BaTiO3/SrTiO3(001) interface

Sergei PiskunovRoberts I. Eglitis

subject

Materials scienceCondensed matter physicsChemical bondComputational chemistryBand gapGeneral Materials ScienceDensity functional theoryRedistribution (chemistry)General ChemistryElectronic structureThin filmCondensed Matter PhysicsStoichiometry

description

Abstract We present a first-principles study of BaTiO 3 /SrTiO 3 (001) interfaces taking into account non-stoichiometric compositions. By means of hybrid exchange–correlation functional within density functional theory (DFT) we demonstrate that charge redistribution in the interface region weakly affects the electronic structure of studied material, while change in the stoichiometry (termination of deposited BaTiO 3 (001) thin film) yields in significant shifts of band edges. The optical band gap of BaTiO 3 /SrTiO 3 (001) interface depends mostly on BaO or TiO 2 termination of the upper layer. Based on results of our calculations we predict enhancement of the Ti–O chemical bond covalency near the BaTiO 3 /SrTiO 3 (001) interface as compared to the BaTiO 3 bulk.

yearjournalcountryeditionlanguage
2015-06-01Solid State Ionics
https://doi.org/10.1016/j.ssi.2015.02.020