Comparative study of polar perovskite surfaces

E. A. Kotomin; E. Heifets; S. Dorfman; D. Fuks; A. Gordon; J. Maier

doi:10.1016/j.susc.2004.06.129

Comparative study of polar perovskite surfaces

E. A. Kotomin, E. Heifets, S. Dorfman, D. Fuks, A. Gordon, J. Maier

Department of Materials Engineering

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

26 Scopus citations

Abstract

A novel model of the "zig-zag" (110) polar surface termination of ABO₃ perovskites is suggested and analyzed. Classical shell model calculations for BaTiO₃, SrTiO₃ and LaMnO₃ show that such the (1×2) (110) surface reconstruction has the lowest energy, comparable to that for the (100) surfaces. The calculated surface energy reaches the saturation only when 6-8 atomic near-surface planes are allowed to relax. Surface relaxation leads to the formation of considerable dipole moment perpendicular to the surface. The predicted surface polarization of thin perovskite films, even in the cubic phase, could affect their dielectric properties.

Original language	English
Pages (from-to)	231-235
Number of pages	5
Journal	Surface Science
Volume	566-568
Issue number	1-3 PART 1
DOIs	https://doi.org/10.1016/j.susc.2004.06.129
State	Published - 20 Sep 2004
Event	Proceedings of the 22nd European Conference on Surface Science - Prague, Czech Republic Duration: 7 Sep 2003 → 12 Sep 2003

Keywords

Single crystal surfaces
Surface electronic phenomena (work function, surface potential, surface states, etc.)
Surface energy
Surface relaxation and reconstruction
Surface structure, morphology, roughness, and topography

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/j.susc.2004.06.129

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title = "Comparative study of polar perovskite surfaces",

abstract = "A novel model of the {"}zig-zag{"} (110) polar surface termination of ABO3 perovskites is suggested and analyzed. Classical shell model calculations for BaTiO3, SrTiO3 and LaMnO3 show that such the (1×2) (110) surface reconstruction has the lowest energy, comparable to that for the (100) surfaces. The calculated surface energy reaches the saturation only when 6-8 atomic near-surface planes are allowed to relax. Surface relaxation leads to the formation of considerable dipole moment perpendicular to the surface. The predicted surface polarization of thin perovskite films, even in the cubic phase, could affect their dielectric properties.",

keywords = "Single crystal surfaces, Surface electronic phenomena (work function, surface potential, surface states, etc.), Surface energy, Surface relaxation and reconstruction, Surface structure, morphology, roughness, and topography",

author = "Kotomin, {E. A.} and E. Heifets and S. Dorfman and D. Fuks and A. Gordon and J. Maier",

note = "Funding Information: This study was partly supported by German–Israeli Foundation (GIF grant G-703-41.10/2001 to EK, SD and AG) and by US Army Research Office (ARO-MURI:DAAD19-01-1-0517, E. Heifets). Authors are indebted to R. Catlow and A.M. Stoneham for fruitful discussions. ; Proceedings of the 22nd European Conference on Surface Science ; Conference date: 07-09-2003 Through 12-09-2003",

year = "2004",

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doi = "10.1016/j.susc.2004.06.129",

language = "English",

volume = "566-568",

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journal = "Surface Science",

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TY - JOUR

T1 - Comparative study of polar perovskite surfaces

AU - Kotomin, E. A.

AU - Heifets, E.

AU - Dorfman, S.

AU - Fuks, D.

AU - Gordon, A.

AU - Maier, J.

N1 - Funding Information: This study was partly supported by German–Israeli Foundation (GIF grant G-703-41.10/2001 to EK, SD and AG) and by US Army Research Office (ARO-MURI:DAAD19-01-1-0517, E. Heifets). Authors are indebted to R. Catlow and A.M. Stoneham for fruitful discussions.

PY - 2004/9/20

Y1 - 2004/9/20

N2 - A novel model of the "zig-zag" (110) polar surface termination of ABO3 perovskites is suggested and analyzed. Classical shell model calculations for BaTiO3, SrTiO3 and LaMnO3 show that such the (1×2) (110) surface reconstruction has the lowest energy, comparable to that for the (100) surfaces. The calculated surface energy reaches the saturation only when 6-8 atomic near-surface planes are allowed to relax. Surface relaxation leads to the formation of considerable dipole moment perpendicular to the surface. The predicted surface polarization of thin perovskite films, even in the cubic phase, could affect their dielectric properties.

AB - A novel model of the "zig-zag" (110) polar surface termination of ABO3 perovskites is suggested and analyzed. Classical shell model calculations for BaTiO3, SrTiO3 and LaMnO3 show that such the (1×2) (110) surface reconstruction has the lowest energy, comparable to that for the (100) surfaces. The calculated surface energy reaches the saturation only when 6-8 atomic near-surface planes are allowed to relax. Surface relaxation leads to the formation of considerable dipole moment perpendicular to the surface. The predicted surface polarization of thin perovskite films, even in the cubic phase, could affect their dielectric properties.

KW - Single crystal surfaces

KW - Surface electronic phenomena (work function, surface potential, surface states, etc.)

KW - Surface energy

KW - Surface relaxation and reconstruction

KW - Surface structure, morphology, roughness, and topography

UR - http://www.scopus.com/inward/record.url?scp=4544290824&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2004.06.129

DO - 10.1016/j.susc.2004.06.129

M3 - Conference article

AN - SCOPUS:4544290824

SN - 0039-6028

VL - 566-568

SP - 231

EP - 235

JO - Surface Science

JF - Surface Science

IS - 1-3 PART 1

T2 - Proceedings of the 22nd European Conference on Surface Science

Y2 - 7 September 2003 through 12 September 2003

ER -

Comparative study of polar perovskite surfaces

Abstract

Keywords

ASJC Scopus subject areas

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