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Single-layer TiOx reconstructions on SrTiO3 (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures

Abstract:

The atomic structures of two reconstructions, (√7 × √7)R19.1° and (√13 × √13)R13.9°, on the SrTiO3 (111) surface were determined using a combination of density functional theory and scanning tunneling microscopy data and APW + lo density functional theory minimizations and simulations. These reconstructions belong to the same structural family made up of an interconnected, single layer of edge-sharing TiO6 and TiO5[] octahedra. This family of reconstructions between 0.5 and 1.5 excess TiO2, r...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1016/j.susc.2018.04.011

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Institution:
University of Oxford
Division:
MPLS Division
Department:
Materials
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Oxford college:
Linacre College
Role:
Author
Publisher:
Elsevier Publisher's website
Journal:
Surface Science Journal website
Volume:
675
Pages:
36-41
Publication date:
2018-04-24
Acceptance date:
2018-04-21
DOI:
ISSN:
0039-6028
Source identifiers:
852212
Keywords:
Pubs id:
pubs:852212
UUID:
uuid:46e390e1-10cb-4200-8551-d1aac6d9e5a7
Local pid:
pubs:852212
Deposit date:
2018-05-22

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