By name: piezoelectric description: Piezoelectric Properties (1 sub-skills: piezoelectric-tensor)
Piezoelectric Properties
Skills Index
| Skill | Path | Description |
|---|---|---|
| Piezoelectric Tensor | piezoelectric-tensor/ |
Compute the full piezoelectric stress tensor e_ij via Berry phase polarization under finite strain using Quantum ESPRESSO. Covers clamped-ion and relaxed-ion contributions. |
Method Quick Reference
- QE Berry Phase: Apply finite strains (6 Voigt components), compute polarization via Berry phase (
lberry=.true.), differentiate to get e_ij = dP_i/deps_j. Gold-standard DFT approach. - Supports clamped-ion (electronic only) and relaxed-ion (electronic + ionic) decomposition.
- Common target materials: ZnO, BaTiO3, AlN, GaN, PbTiO3.