Our article on “Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors” has been published in Chemistry of Materials as part of an invited Methods and Protocols special topic. In this work, we provide a detailed exposition of the first principles techniques that can be used to design alkali superionic conductors, a topic of high current interest. Accompanying this article is a repository of well-documented Jupyter notebooks that allows any researcher to easily reproduce the analysis and apply the same techniques to other materials.
The article is available online and the notebooks are available at the following Github repo.