Ab initio-based Deep-Learning Prediction of Carrier Mobility in Strongly Anharmonic Materials

Predicting charge transport in strongly anharmonic materials, particularly ultralow thermal conductors, remains a major challenge for first-principles methods.

Predicting charge transport in strongly anharmonic materials, particularly ultralow thermal conductors, remains a major challenge for first-principles methods. In such systems, perturbative treatments of electron-phonon interactions and the harmonic phonon picture often break…