Disentangling the Discrepancy Between Theoretical and Experimental Curie Temperatures in Ferroelectric PbTiO
This study identifies that the underestimation of the Curie temperature in ferroelectric PbTiO primarily arises from limitations in exchange-correlation functionals rather than machine learning force field inaccuracies, revealing that apparent improvements from short-range models are fortuitous error cancellations while accurate predictions require explicit long-range interactions and improved functionals.