Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2025
Finite-temperature properties and the hidden ferroelectric phase of bulk CaTiO from second principles
Huazhang Zhang, Michael Marcus Schmitt, Louis Bastogne +2
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer…
cond-mat.mtrl-sci2024
Finite-temperature properties of antiferroelectric perovskite from deep learning interatomic potential
Huazhang Zhang, Hao-Cheng Thong, Louis Bastogne +3
The prototypical antiferroelectric perovskite (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fun…