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