2 papers
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
Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films
Duncan T. L. Alexander, Hugo Meley, Michael Marcus Schmitt +4
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is d…