Pauling's rules for oxide surfaces

Tassie K. Andersen; Dillon D. Fong; Laurence D. Marks

doi:10.1016/j.surfrep.2018.08.001

Pauling's rules for oxide surfaces

Tassie K. Andersen^*, Dillon D. Fong, Laurence D. Marks

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Review article › peer-review

35 Scopus citations

Abstract

Determination of surface structures currently requires careful measurement and computationally expensive methods since, unlike bulk crystals, guiding principles for generating surface structural hypotheses are frequently lacking. Herein, we discuss the applicability of Pauling's rules as a set of guidelines for surface structures. The wealth of solved reconstructions on SrTiO₃ (100), (110), and (111) are considered, as well as nanostructures on these surfaces and a few other ABO₃ oxide materials. These rules are found to explain atomic arrangements for reconstructions and thin films just as they apply to bulk oxide materials. Using this data and Pauling's rules, the fundamental structural units of reconstructions and their arrangement are discussed.

Original language	English (US)
Pages (from-to)	213-232
Number of pages	20
Journal	Surface Science Reports
Volume	73
Issue number	5
DOIs	https://doi.org/10.1016/j.surfrep.2018.08.001
State	Published - Oct 2018

Funding

We would like to thank in particular Professors Kenneth Poeppelmeier and James Rondinelli for numerous discussions as these concepts evolved over the years. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562. Specifically, it used the Bridges system, which is supported by NSF award number ACI-1445606, at the Pittsburgh Supercomputing Center (PSC) through allocation DMR160023P [138,139]. T.K.A. and D.D.F were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. LDM acknowledges support by both the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award # DE-FG02-01ER45945 and the National Science Foundation (NSF) under grant number DMR-1507101 for the evolution of these ideas over many years. Many of the structures described herein were analyzed using the all-electron augmented plane wave + local orbitals WIEN2K code [140]. We would like to thank in particular Professors Kenneth Poeppelmeier and James Rondinelli for numerous discussions as these concepts evolved over the years. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562 . Specifically, it used the Bridges system, which is supported by NSF award number ACI-1445606 , at the Pittsburgh Supercomputing Center (PSC) through allocation DMR160023P [ 138 , 139 ]. T.K.A. and D.D.F were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division . LDM acknowledges support by both the U.S. Department of Energy, Office of Science, Basic Energy Sciences , under Award # DE-FG02-01ER45945 and the National Science Foundation (NSF) under grant number DMR-1507101 for the evolution of these ideas over many years. Many of the structures described herein were analyzed using the all-electron augmented plane wave + local orbitals wien2k code [ 140 ].

Keywords

Oxide surfaces
Perovskite oxides
Reconstructions
Strontium titanate
Surface reconstructions
Surface structure

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Metals and Alloys
Materials Chemistry
Surfaces, Coatings and Films
Surfaces and Interfaces

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10.1016/j.surfrep.2018.08.001

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title = "Pauling's rules for oxide surfaces",

abstract = "Determination of surface structures currently requires careful measurement and computationally expensive methods since, unlike bulk crystals, guiding principles for generating surface structural hypotheses are frequently lacking. Herein, we discuss the applicability of Pauling's rules as a set of guidelines for surface structures. The wealth of solved reconstructions on SrTiO3 (100), (110), and (111) are considered, as well as nanostructures on these surfaces and a few other ABO3 oxide materials. These rules are found to explain atomic arrangements for reconstructions and thin films just as they apply to bulk oxide materials. Using this data and Pauling's rules, the fundamental structural units of reconstructions and their arrangement are discussed.",

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note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

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AU - Andersen, Tassie K.

AU - Fong, Dillon D.

AU - Marks, Laurence D.

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N2 - Determination of surface structures currently requires careful measurement and computationally expensive methods since, unlike bulk crystals, guiding principles for generating surface structural hypotheses are frequently lacking. Herein, we discuss the applicability of Pauling's rules as a set of guidelines for surface structures. The wealth of solved reconstructions on SrTiO3 (100), (110), and (111) are considered, as well as nanostructures on these surfaces and a few other ABO3 oxide materials. These rules are found to explain atomic arrangements for reconstructions and thin films just as they apply to bulk oxide materials. Using this data and Pauling's rules, the fundamental structural units of reconstructions and their arrangement are discussed.

AB - Determination of surface structures currently requires careful measurement and computationally expensive methods since, unlike bulk crystals, guiding principles for generating surface structural hypotheses are frequently lacking. Herein, we discuss the applicability of Pauling's rules as a set of guidelines for surface structures. The wealth of solved reconstructions on SrTiO3 (100), (110), and (111) are considered, as well as nanostructures on these surfaces and a few other ABO3 oxide materials. These rules are found to explain atomic arrangements for reconstructions and thin films just as they apply to bulk oxide materials. Using this data and Pauling's rules, the fundamental structural units of reconstructions and their arrangement are discussed.

KW - Oxide surfaces

KW - Perovskite oxides

KW - Reconstructions

KW - Strontium titanate

KW - Surface reconstructions

KW - Surface structure

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Pauling's rules for oxide surfaces

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Keywords

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