Search for ABO3 Type Ferroelectric Perovskites with Targeted Multi-Properties by Machine Learning Strategies.

Ferroelectric perovskites are one of the most promising functional materials due to the pyroelectric and piezoelectric effect. In the practical applications of ferroelectric perovskites, it is often necessary to meet the requirements of multiple properties. In this work, a multiproperties machine learning strategy was proposed to accelerate the discovery and design of new ferroelectric ABO3-type perovskites. First, a classification model was constructed with data collected from publications to distinguish ferroelectric and nonferroelectric perovskites. The classification accuracies of LOOCV and the test set are 87.29% and 86.21%, respectively. Then, two machine learning strategies, Machine-Learning Workflow and SISSO, were used to construct the regression models to predict the specific surface area (SSA), band gap (Eg), Curie temperature (Tc), and dielectric loss (tan δ) of ABO3-type perovskites. The correlation coefficients of LOOCV in the optimal models for SSA, Eg, and Tc are 0.935, 0.891, and 0.971, respectively, while the correlation coefficient of the predicted and experimental values of the SISSO model for tan δ prediction could reach 0.913. On the basis of the models, 20 ABO3 ferroelectric perovskites with three different application prospects were screened out with the required properties, which could be explained by the patterns between the important descriptors and the properties by using SHAP. Furthermore, the constructed models were developed into web servers for the researchers to accelerate the rational design and discovery of ABO3 ferroelectric perovskites with desired multiple properties.