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Structure and Properties of Functional Oxide Thin Films: Insights From Electronic-Structure Calculations
Journal article   Open access   Peer reviewed

Structure and Properties of Functional Oxide Thin Films: Insights From Electronic-Structure Calculations

James M. Rondinelli, Nicola A. Spaldin and Argonne National Lab. (ANL), Argonne, IL (United States)
Advanced materials (Weinheim), v 23(30), pp 3363-3381
09 Aug 2011
DOI: https://doi.org/10.1002/adma.201101152
PMID: 21748811
url
https://doi.org/10.1002/adma.201101152View
Published, Version of Record (VoR)Maybe Open Access (Publisher Bronze),  Open

Abstract

Chemistry Chemistry, Multidisciplinary Chemistry, Physical Materials Science Materials Science, Multidisciplinary Nanoscience & Nanotechnology Physical Sciences Physics Physics, Applied Physics, Condensed Matter Science & Technology Science & Technology - Other Topics Technology
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures. Here, we review the recent contributions of electronic-structure calculations to predicting, understanding, and discovering new materials physics in thin-film perovskite oxides. We show that such calculations can accurately predict both structure and properties in advance of film synthesis, thereby guiding the search for materials combinations with specific targeted functionalities. In addition, because they can isolate and decouple the effects of various parameters which unavoidably occur simultaneously in an experiment-such as epitaxial strain, interfacial chemistry and defect profiles-they are able to provide new fundamental knowledge about the underlying physics. We conclude by outlining the limitations of current computational techniques, as well as some important open questions that we hope will motivate further methodological developments in the field.

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366 citations in Web of Science
361 citations in Scopus

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Collaboration types
Domestic collaboration
International collaboration
Web of Science research areas
Chemistry, Multidisciplinary
Chemistry, Physical
Materials Science, Multidisciplinary
Nanoscience & Nanotechnology
Physics, Applied
Physics, Condensed Matter
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