Calculations of perovskite surface relaxation

E. Heifets; E. A. Kotomin; R. I. Eglitis; R. E. Cohen

Calculations of perovskite surface relaxation

E. Heifets
, E. A. Kotomin
, R. I. Eglitis
, R. E. Cohen

Carnegie Institution of Washington

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

Abstract

The (100) and (110) surface relaxations are calculated for SrTiO₃ and BaTiO₃ perovskite thin films by means of a semi-empirical shell model (SM) for different surface terminations. Our SM results for the (100) surface structure are in good agreement with our present ab initio Hartree-Fock calculations with electron correlation corrections, previous ab initio pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO- terminated (110) surfaces is found much larger than that for the (100) one. In contrast, the surface energy for the asymmetric O-termination, where outermost O atoms are strongly on-plane displaced, is the lowest for all (110) terminations and thus the most stable.

Original language	English
Pages (from-to)	AA5.3.1-AA5.3.6
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	654
Publication status	Published - 2001
Externally published	Yes
Event	Structure Property Relationships of Oxide Surfaces and Interfaces - Boston, MA, United States Duration: 27 Nov 2000 → 29 Nov 2000

OECD Field of Science

1.3 Physical Sciences

Cite this

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title = "Calculations of perovskite surface relaxation",

abstract = "The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films by means of a semi-empirical shell model (SM) for different surface terminations. Our SM results for the (100) surface structure are in good agreement with our present ab initio Hartree-Fock calculations with electron correlation corrections, previous ab initio pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO- terminated (110) surfaces is found much larger than that for the (100) one. In contrast, the surface energy for the asymmetric O-termination, where outermost O atoms are strongly on-plane displaced, is the lowest for all (110) terminations and thus the most stable.",

author = "E. Heifets and Kotomin, \{E. A.\} and Eglitis, \{R. I.\} and Cohen, \{R. E.\}",

year = "2001",

language = "English",

volume = "654",

pages = "AA5.3.1--AA5.3.6",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Springer Nature",

note = "Structure Property Relationships of Oxide Surfaces and Interfaces ; Conference date: 27-11-2000 Through 29-11-2000",

}

TY - JOUR

T1 - Calculations of perovskite surface relaxation

AU - Heifets, E.

AU - Kotomin, E. A.

AU - Eglitis, R. I.

AU - Cohen, R. E.

PY - 2001

Y1 - 2001

N2 - The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films by means of a semi-empirical shell model (SM) for different surface terminations. Our SM results for the (100) surface structure are in good agreement with our present ab initio Hartree-Fock calculations with electron correlation corrections, previous ab initio pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO- terminated (110) surfaces is found much larger than that for the (100) one. In contrast, the surface energy for the asymmetric O-termination, where outermost O atoms are strongly on-plane displaced, is the lowest for all (110) terminations and thus the most stable.

AB - The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films by means of a semi-empirical shell model (SM) for different surface terminations. Our SM results for the (100) surface structure are in good agreement with our present ab initio Hartree-Fock calculations with electron correlation corrections, previous ab initio pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO- terminated (110) surfaces is found much larger than that for the (100) one. In contrast, the surface energy for the asymmetric O-termination, where outermost O atoms are strongly on-plane displaced, is the lowest for all (110) terminations and thus the most stable.

UR - https://www.scopus.com/pages/publications/85009912624

M3 - Article

AN - SCOPUS:85009912624

SN - 0272-9172

VL - 654

SP - AA5.3.1-AA5.3.6

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

T2 - Structure Property Relationships of Oxide Surfaces and Interfaces

Y2 - 27 November 2000 through 29 November 2000

ER -

Calculations of perovskite surface relaxation

Abstract

OECD Field of Science

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