Finite-temperature properties and the hidden ferroelectric $R3c$ phase of bulk CaTiO${}_3$ from second principles

Huazhang Zhang, Michael Marcus Schmitt, Louis Bastogne +2

A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO${}_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer…