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

Hongwei Wang, Fujie Tang, Pratikkumar H. Dhuvad, Xifan Wu
2020 npj Computational Materials  
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
more » ... de 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. npj Computational Materials (2020) 6:52 ; https://doi.
doi:10.1038/s41524-020-0326-5 fatcat:doyvvx46bncglbvuatzrj7bo6y