Structure and properties of functional oxide thin films: Insights from electronic-structure calculations

James M. Rondinelli*, Nicola A. Spaldin

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

263 Scopus citations


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. Electronic structure calculations based on density functional theory are proving to be powerful tools for disentangling complex and often interwoven interactions in complex oxide thin films. We survey recent theoretical contributions in understanding how local atomic distortions arise in epitaxial perovskite films, and in turn influence the electronic and magnetic properties. These ab initio derived atomic structure/electronic property relationships are essential to engineering multifunctionality into synthetic materials integrated into thin film device architectures.

Original languageEnglish (US)
Pages (from-to)3363-3381
Number of pages19
JournalAdvanced Materials
Issue number30
StatePublished - Aug 9 2011


  • density functional theory
  • epitaxial thin films
  • heterostructures
  • octahedral rotations
  • perovskite oxides

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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