New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

23 Jan 2018 Christopher J. Bartel Christopher Sutton Bryan R. Goldsmith Runhai Ouyang Charles B. Musgrave Luca M. Ghiringhelli Matthias Scheffler

Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for photovoltaics, fuel cells, and many other applications. Using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator), an accurate, physically interpretable, and one-dimensional tolerance factor, $\textit{\tau}$, is developed that correctly classifies 92% of compounds as perovskite or nonperovskite for an experimental dataset containing 576 $ABX_3$ materials ($\textit{X} =$ $O^{2-}$, $F^-$, $Cl^-$, $Br^-$, $I^-$)... (read more)

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