Prediction of Born effective charges using neural network to study ion migration under electric fields: applications to crystalline and amorphous Li$_3$PO$_4$

Understand

Understanding ionic behaviour under external electric fields is crucial to develop electronic and energy-related devices using ion transport.

• In this study, we propose a neural network (NN) model to predict the Born effective charges of ions along an axis parallel to an applied electric field from atomic structures.
• The proposed NN model is applied to Li$_3$PO$_4$ as a prototype.
• The prediction error of the constructed NN model is 0.0376 $e$/atom.