Interface enhanced functionalities in oxide superlattices under mechanical and electric boundary conditions

In recent years, the inverse design of artificial materials, in the format of thin-films and superlattices, has been an active sub-field in material science. From a joint effort from both experiment and theory, scientists are searching for new engineering methods or design rules so that the material...

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Bibliographic Details
Published in:npj computational materials 2020-05, Vol.6 (1), Article 52
Main Authors: Wang, Hongwei, Tang, Fujie, Dhuvad, Pratikkumar H., Wu, Xifan
Format: Article
Language:English
Subjects:
639/301/1034/1038
639/766/119/996
Boundary conditions
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Computer simulation
Customization
Epitaxial growth
Ferroelectricity
First principles
Heterostructures
Inverse design
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Mathematical models
Mechanical properties
Review Article
Superlattices
Theoretical
Thin films
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Summary:In recent years, the inverse design of artificial materials, in the format of thin-films and superlattices, has been an active sub-field in material science. From a joint effort from both experiment and theory, scientists are searching for new engineering methods or design rules so that the materials can be custom designed with desired functionalities in theory before the materials are actually synthesized by epitaxial growth technique in laboratory. In this article, we provide a short summary of the recently proposed epitaxial strain and interface design approaches for the functional artificial oxide heterostructures. The underlying physical mechanism enabling the enhanced functional properties, such as ferroelectricity and multiferroics, are briefly reviewed. In particular, focused discussions are made on the proper treatments of both mechanical and electric boundary conditions when the oxide thin-films and superlattices are theoretically modeled by first-principles computer simulations.
ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-020-0326-5