Piezoelectric

| Skill | Path | Description |

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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.

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