Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations

E. Heifets; E. A. Kotomin

doi:10.1016/S0040-6090(99)00686-0

Atomistic simulation of SrTiO₃ and BaTiO₃ (110) surface relaxations

E. Heifets^*
, E. A. Kotomin

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

California Institute of Technology
Osnabrück University

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

17 Citations (Scopus)

Abstract

The (110) surface relaxations were calculated for SrTiO₃ and BaTiO₃ perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Thin Solid Films
Volume	358
Issue number	1
DOIs	https://doi.org/10.1016/S0040-6090(99)00686-0
Publication status	Published - 10 Jan 2000

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title = "Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations",

abstract = "The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.",

author = "E. Heifets and Kotomin, \{E. A.\}",

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T1 - Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations

AU - Heifets, E.

AU - Kotomin, E. A.

PY - 2000/1/10

Y1 - 2000/1/10

N2 - The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.

AB - The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.

UR - https://www.scopus.com/pages/publications/0033876869

U2 - 10.1016/S0040-6090(99)00686-0

DO - 10.1016/S0040-6090(99)00686-0

M3 - Article

AN - SCOPUS:0033876869

SN - 0040-6090

VL - 358

SP - 1

EP - 5

JO - Thin Solid Films

JF - Thin Solid Films

IS - 1

ER -

Atomistic simulation of SrTiO₃ and BaTiO₃ (110) surface relaxations

Abstract

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