mat-dft-ferroelectric

What problem does it solve?

Calculate spontaneous ferroelectric polarization by evaluating Berry-phase polarization across a non-polar to polar structural transition.

Core Features & Use Cases

• Berry-phase polarization along an interpolation path: Tracks continuous polarization evolution from a high-symmetry reference state to a low-symmetry polar state.
• Automated intermediate structure generation: Uses FerroelectricMaker to create and stitch intermediate supercells to avoid polarization-branch discontinuities.
• VASP LCALCPOL workflow orchestration: Runs VASP polarization calculations for interpolated images and extracts the final polarization in μC/cm².
• Use case: Determine the spontaneous polarization vector for a perovskite ferroelectric (e.g., BaTiO3) by mapping one-to-one polar and non-polar structures and running Berry-phase polarization calculations.

Quick Start

Generate the ferroelectric workflow DAG by running: python .agents/skills/mat-dft-ferroelectric/scripts/generate_inputs.py --output ferroelectric_flow.json.