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

Sergei Piskunov; Roberts I. Eglitis

doi:10.1016/j.ssi.2015.02.020

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

Sergei Piskunov
, Roberts I. Eglitis^*

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

Research output: Contribution to journal › Article › peer-review

44 Citations (Scopus)

Abstract

Abstract We present a first-principles study of BaTiO₃/SrTiO₃(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 BaTiO₃(001) thin film) yields in significant shifts of band edges. The optical band gap of BaTiO₃/SrTiO₃(001) interface depends mostly on BaO or TiO₂ termination of the upper layer. Based on results of our calculations we predict enhancement of the Ti-O chemical bond covalency near the BaTiO₃/SrTiO₃(001) interface as compared to the BaTiO₃ bulk.

Original language	English
Article number	13599
Pages (from-to)	29-33
Number of pages	5
Journal	Solid State Ionics
Volume	274
DOIs	https://doi.org/10.1016/j.ssi.2015.02.020
Publication status	Published - Jun 2015

Keywords

BaTiO/SrTiO(001) interface
Hybrid DFT calculations
Optical band gap
Ti-O bond covalency

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10.1016/j.ssi.2015.02.020

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title = "First principles hybrid DFT calculations of BaTiO3/SrTiO3(001) interface",

abstract = "Abstract We present a first-principles study of BaTiO3/SrTiO3(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 BaTiO3(001) thin film) yields in significant shifts of band edges. The optical band gap of BaTiO3/SrTiO3(001) interface depends mostly on BaO or TiO2 termination of the upper layer. Based on results of our calculations we predict enhancement of the Ti-O chemical bond covalency near the BaTiO3/SrTiO3(001) interface as compared to the BaTiO3 bulk.",

keywords = "BaTiO/SrTiO(001) interface, Hybrid DFT calculations, Optical band gap, Ti-O bond covalency",

author = "Sergei Piskunov and Eglitis, \{Roberts I.\}",

year = "2015",

month = jun,

doi = "10.1016/j.ssi.2015.02.020",

language = "English",

volume = "274",

pages = "29--33",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - First principles hybrid DFT calculations of BaTiO3/SrTiO3(001) interface

AU - Piskunov, Sergei

AU - Eglitis, Roberts I.

PY - 2015/6

Y1 - 2015/6

N2 - Abstract We present a first-principles study of BaTiO3/SrTiO3(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 BaTiO3(001) thin film) yields in significant shifts of band edges. The optical band gap of BaTiO3/SrTiO3(001) interface depends mostly on BaO or TiO2 termination of the upper layer. Based on results of our calculations we predict enhancement of the Ti-O chemical bond covalency near the BaTiO3/SrTiO3(001) interface as compared to the BaTiO3 bulk.

AB - Abstract We present a first-principles study of BaTiO3/SrTiO3(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 BaTiO3(001) thin film) yields in significant shifts of band edges. The optical band gap of BaTiO3/SrTiO3(001) interface depends mostly on BaO or TiO2 termination of the upper layer. Based on results of our calculations we predict enhancement of the Ti-O chemical bond covalency near the BaTiO3/SrTiO3(001) interface as compared to the BaTiO3 bulk.

KW - BaTiO/SrTiO(001) interface

KW - Hybrid DFT calculations

KW - Optical band gap

KW - Ti-O bond covalency

UR - https://www.scopus.com/pages/publications/84924624851

U2 - 10.1016/j.ssi.2015.02.020

DO - 10.1016/j.ssi.2015.02.020

M3 - Article

AN - SCOPUS:84924624851

SN - 0167-2738

VL - 274

SP - 29

EP - 33

JO - Solid State Ionics

JF - Solid State Ionics

M1 - 13599

ER -

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

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Keywords

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