By extending an in-house Fortran-based Effective Hamiltonian Monte Carlo model from 3D bulk to 2D thin-film geometries, we were able to study complex ferroic phenomena in thin films - and its evolution under the changing electrical and mechanical boundary conditions.

Using Effective Hamiltonian Monte Carlo simulations, we mapped how the unique topological states possible in thin films form, move, and transform as functions of strain and electrical boundary conditions, as well as the film thickness. We also studied how this motion across the thickness can be controlled and used.

Published: Phys. Rev. Materials 8, 104406 (2024)

Presentations: ISAF 2023 (Cleveland, OH); 34th Annual Workshop on Fundamental Physics of Ferroelectrics 2023 (Golden, CO — Awarded Work); FLEET Workshop 2023 (Gold Coast, Australia). 

Techniques: Effective Hamiltonian (Fortran), Monte Carlo, polar topology, thin-film modeling.