Atomistic calculations of (110) surface relaxation for perovskite titanates

E. Heifets; E. A. Kotomin; G. Borstel

doi:10.1142/S0218625X99001360

Atomistic calculations of (110) surface relaxation for perovskite titanates

E. Heifets
, E. A. Kotomin^*
, G. Borstel

^*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

5 Citations (Scopus)

Abstract

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

Original language	English
Pages (from-to)	1215-1219
Number of pages	5
Journal	Surface Review and Letters
Volume	6
Issue number	6
DOIs	https://doi.org/10.1142/S0218625X99001360
Publication status	Published - Dec 1999

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title = "Atomistic calculations of (110) surface relaxation for perovskite titanates",

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

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

year = "1999",

month = dec,

doi = "10.1142/S0218625X99001360",

language = "English",

volume = "6",

pages = "1215--1219",

journal = "Surface Review and Letters",

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T1 - Atomistic calculations of (110) surface relaxation for perovskite titanates

AU - Heifets, E.

AU - Kotomin, E. A.

AU - Borstel, G.

PY - 1999/12

Y1 - 1999/12

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

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

UR - https://www.scopus.com/pages/publications/0347666013

U2 - 10.1142/S0218625X99001360

DO - 10.1142/S0218625X99001360

M3 - Article

AN - SCOPUS:0347666013

SN - 0218-625X

VL - 6

SP - 1215

EP - 1219

JO - Surface Review and Letters

JF - Surface Review and Letters

IS - 6

ER -

Atomistic calculations of (110) surface relaxation for perovskite titanates

Abstract

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