Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

Roberts Eglītis; Dmitrijs Bočarovs; Sergejs Piskunovs; Ran Jia

doi:10.3390/cryst13050799

Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

Roberts Eglītis^*
, Dmitrijs Bočarovs
, Sergejs Piskunovs
, Ran Jia

^*Corresponding author for this work

Jilin University
University of Latvia

Research output: Contribution to journal › Review article › peer-review

25 Citations (Scopus)

Abstract

In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, considering non-stoichiometric heterostructures in the process. Our ab initio B3PW calculations demonstrate that charge redistribution in the (001) interface region only subtly affects electronic structures. However, changes in stoichiometry result in significant shifts in band edges. The computed band gaps for the STO/BTO, STO/PTO, and SZO/PZO (001) interfaces are primarily determined according to whether the topmost layer of the augmented (001) film has an AO or BO₂ termination. We predict an increase in the covalency of B-O bonds near the STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures as compared to the BTO, PTO, and PZO bulk materials.

Original language	English
Article number	799
Journal	Crystals
Volume	13
Issue number	5
DOIs	https://doi.org/10.3390/cryst13050799
Publication status	Published - May 2023

Keywords

B-O bond covalency
STO/BTO (001) interface
STO/PTO (001) heterostructure
SZO/PZO (001) interface
Γ-Γ band gap

OECD Field of Science

1.3 Physical Sciences

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10.3390/cryst13050799

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@article{014a150610d446fda2cbc63f7ffcd6ef,

title = "Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures",

abstract = "In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, considering non-stoichiometric heterostructures in the process. Our ab initio B3PW calculations demonstrate that charge redistribution in the (001) interface region only subtly affects electronic structures. However, changes in stoichiometry result in significant shifts in band edges. The computed band gaps for the STO/BTO, STO/PTO, and SZO/PZO (001) interfaces are primarily determined according to whether the topmost layer of the augmented (001) film has an AO or BO2 termination. We predict an increase in the covalency of B-O bonds near the STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures as compared to the BTO, PTO, and PZO bulk materials.",

keywords = "B-O bond covalency, STO/BTO (001) interface, STO/PTO (001) heterostructure, SZO/PZO (001) interface, Γ-Γ band gap",

author = "Roberts Eglītis and Dmitrijs Bo{\v c}arovs and Sergejs Piskunovs and Ran Jia",

note = "Publisher Copyright: {\textcopyright} 2023 by the authors.",

year = "2023",

month = may,

doi = "10.3390/cryst13050799",

language = "English",

volume = "13",

journal = "Crystals",

issn = "2073-4352",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "5",

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TY - JOUR

T1 - Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

AU - Eglītis, Roberts

AU - Bočarovs, Dmitrijs

AU - Piskunovs, Sergejs

AU - Jia, Ran

PY - 2023/5

Y1 - 2023/5

N2 - In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, considering non-stoichiometric heterostructures in the process. Our ab initio B3PW calculations demonstrate that charge redistribution in the (001) interface region only subtly affects electronic structures. However, changes in stoichiometry result in significant shifts in band edges. The computed band gaps for the STO/BTO, STO/PTO, and SZO/PZO (001) interfaces are primarily determined according to whether the topmost layer of the augmented (001) film has an AO or BO2 termination. We predict an increase in the covalency of B-O bonds near the STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures as compared to the BTO, PTO, and PZO bulk materials.

AB - In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, considering non-stoichiometric heterostructures in the process. Our ab initio B3PW calculations demonstrate that charge redistribution in the (001) interface region only subtly affects electronic structures. However, changes in stoichiometry result in significant shifts in band edges. The computed band gaps for the STO/BTO, STO/PTO, and SZO/PZO (001) interfaces are primarily determined according to whether the topmost layer of the augmented (001) film has an AO or BO2 termination. We predict an increase in the covalency of B-O bonds near the STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures as compared to the BTO, PTO, and PZO bulk materials.

KW - B-O bond covalency

KW - STO/BTO (001) interface

KW - STO/PTO (001) heterostructure

KW - SZO/PZO (001) interface

KW - Γ-Γ band gap

UR - https://www.scopus.com/pages/publications/85160448970

U2 - 10.3390/cryst13050799

DO - 10.3390/cryst13050799

M3 - Review article

SN - 2073-4352

VL - 13

JO - Crystals

JF - Crystals

IS - 5

M1 - 799

ER -

Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

Abstract

Keywords

OECD Field of Science

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