Atomistic simulations of the LaMnO3 (110) polar surface

E. A. Kotomin; E. Heifets; J. Maier; W. A. Goddard

doi:10.1039/b307844b

Atomistic simulations of the LaMnO₃ (110) polar surface

E. A. Kotomin
, E. Heifets
, J. Maier
, W. A. Goddard

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

Abstract

The results of atomic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO₃ (110) O-terminated polar surface. We compare results of the classical shell model calculations for four possible terminations, including (1 x 2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by the considerable dipole moments perpendicular to the surface. Results are compared with those for iso-structural BaTiO₃ (110) surfaces.

Original language	English
Pages (from-to)	4180-4184
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	5
Issue number	19
DOIs	https://doi.org/10.1039/b307844b
Publication status	Published - 1 Oct 2003
Externally published	Yes

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title = "Atomistic simulations of the LaMnO3 (110) polar surface",

abstract = "The results of atomic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model calculations for four possible terminations, including (1 x 2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by the considerable dipole moments perpendicular to the surface. Results are compared with those for iso-structural BaTiO3 (110) surfaces.",

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AU - Kotomin, E. A.

AU - Heifets, E.

AU - Maier, J.

AU - Goddard, W. A.

PY - 2003/10/1

Y1 - 2003/10/1

N2 - The results of atomic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model calculations for four possible terminations, including (1 x 2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by the considerable dipole moments perpendicular to the surface. Results are compared with those for iso-structural BaTiO3 (110) surfaces.

AB - The results of atomic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model calculations for four possible terminations, including (1 x 2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by the considerable dipole moments perpendicular to the surface. Results are compared with those for iso-structural BaTiO3 (110) surfaces.

U2 - 10.1039/b307844b

DO - 10.1039/b307844b

M3 - Article

AN - SCOPUS:0142156541

SN - 1463-9076

VL - 5

SP - 4180

EP - 4184

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 19

ER -

Atomistic simulations of the LaMnO3 (110) polar surface

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Atomistic simulations of the LaMnO₃ (110) polar surface