mat-dft-ferroelectric

Goal

To calculate the spontaneous polarization ($P_s$) of a ferroelectric material. Because bulk polarization is a multi-valued quantum quantity (only differences in polarization are well-defined), this skill evaluates the continuous evolution of the Berry phase starting from a high-symmetry (centrosymmetric, non-polar) reference state and progressing via linear interpolation to the low-symmetry (polar) state.

Background

Material spontaneous polarization arises when positive and negative charge centers separate, breaking inversion symmetry. By linearly mixing the atomic positions between a cubic (non-polar) and tetragonal (polar) phase, we calculate the Berry phase for electrons across the geometric path. FerroelectricMaker automates the generation of these intermediate supercells, runs VASP with LCALCPOL=True, and stitches the branches together to avoid quantum jump discontinuities.

Instructions

1. Construct the Ferroelectric Workflow

Use the provided script to generate the sequence of calculation jobs evaluating the polarization across interpolated intermediate structures.

# Env: atomate2-agent
python .agents/skills/mat-dft-ferroelectric/scripts/generate_inputs.py --output ferroelectric_flow.json