Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3 and BaZrO3 (001) and (011) surfaces

R. I. Eglitis

doi:10.1080/10584580903324022

Ab initio calculations of SrTiO₃, BaTiO₃, PbTiO₃, CaTiO₃ and BaZrO₃ (001) and (011) surfaces

R. I. Eglitis

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

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

12 Citations (Scopus)

Abstract

I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO₃ and ATiO₃ perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO₂ and ZrO₂ terminations are found to be comparable with each other for all five materials. The surface energies for BaZrO₃, SrTiO₃, BaTiO₃, PbTiO₃ and CaTiO₃ (011) surfaces for all terminations are considerably larger than for (001) surfaces. We predict a considerable increase in the Ti-O (Zr-O) chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.

Original language	English
Pages (from-to)	11-20
Number of pages	10
Journal	Integrated Ferroelectrics
Volume	108
Issue number	1 PART 1
DOIs	https://doi.org/10.1080/10584580903324022
Publication status	Published - 2009

Keywords

Ab initio calculations
BaTiO
BaZrO
PbTiO
SrTiO
Surface structure

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10.1080/10584580903324022

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title = "Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3 and BaZrO3 (001) and (011) surfaces",

abstract = "I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO3 and ATiO3 perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO2 and ZrO2 terminations are found to be comparable with each other for all five materials. The surface energies for BaZrO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (011) surfaces for all terminations are considerably larger than for (001) surfaces. We predict a considerable increase in the Ti-O (Zr-O) chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.",

keywords = "Ab initio calculations, BaTiO, BaZrO, PbTiO, SrTiO, Surface structure",

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journal = "Integrated Ferroelectrics",

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TY - JOUR

T1 - Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3 and BaZrO3 (001) and (011) surfaces

AU - Eglitis, R. I.

PY - 2009

Y1 - 2009

N2 - I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO3 and ATiO3 perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO2 and ZrO2 terminations are found to be comparable with each other for all five materials. The surface energies for BaZrO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (011) surfaces for all terminations are considerably larger than for (001) surfaces. We predict a considerable increase in the Ti-O (Zr-O) chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.

AB - I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO3 and ATiO3 perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO2 and ZrO2 terminations are found to be comparable with each other for all five materials. The surface energies for BaZrO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (011) surfaces for all terminations are considerably larger than for (001) surfaces. We predict a considerable increase in the Ti-O (Zr-O) chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.

KW - Ab initio calculations

KW - BaTiO

KW - BaZrO

KW - PbTiO

KW - SrTiO

KW - Surface structure

UR - https://www.scopus.com/pages/publications/70350761497

U2 - 10.1080/10584580903324022

DO - 10.1080/10584580903324022

M3 - Article

AN - SCOPUS:70350761497

SN - 1058-4587

VL - 108

SP - 11

EP - 20

JO - Integrated Ferroelectrics

JF - Integrated Ferroelectrics

IS - 1 PART 1

ER -

Ab initio calculations of SrTiO₃, BaTiO₃, PbTiO₃, CaTiO₃ and BaZrO₃ (001) and (011) surfaces

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Keywords

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