Thermoelectric Materials
Principal Investigators: Maria Chan, Giulia Galli, Francois Gygi, Monica Olvera de la Cruz, and Mercouri Kanatzidis (experimentalist)
Atomistic Structure
- Known crystal structure
Target properties
- Thermal conductivity k
- Electronic conductivity σ
- Seebeck coeff. S
Approximations and models to be validated
- Interatomic interactions (including type of DFT)
- Choice of transport model (e.g. BTE versus GK for k)
- Numerical approximations
