We’re excited to announce that a new feature has officially been added to Materials Square!
With the “QE & BoltzTraP2” module, you can now calculate key thermoelectric properties — including Seebeck coefficient, electrical conductivity, and electronic thermal conductivity — directly in Materials Square.
Key Features
- Step-by-step workflow (QE NSCF → BoltzTraP2) within Materials Square
- Simple UI-based setup for k-point mesh, temperature, and interpolation resolution
- Results plotted as a function of chemical potential and carrier concentration
- Option to view results by direction (xx, yy, zz) or as an averaged value
Learn more with full details and examples in our blog post: Read more
Additional Note
Currently, the module supports Quantum ESPRESSO–based calculations.
The SIESTA-integrated BoltzTraP2 workflow will be available soon — stay tuned!
Start calculating thermoelectric properties using DFT — in Materials Square.