Speaker
Description
Thermolectric materials can convert heat into electricity and thermoelectric devices
can play an important role in the efficient use of energy. In this study, we investigate the
thermoelectric properties of the hard glassy spinel mineral CdAl2O4 . The potential of a material
to be a candidate as the active component of a thermoelectric device is captured in the figure
of merit, ZT, which includes information on the lattice and electronic transport properties.
Given the difficulties of directly measuring ZT experimentally, we computed its value within
density functional theory using linearised Boltzmann transport equations in a relaxation time
approximation. We find that CdAl2O4 is promising as a high temperature thermoelectric
material. For lattice conductivity determination, a supercell of size 2x2x2 consisting of 1476 independent displacements were generated from Phono3py, the calculations were spread on 24 cores adopting MPI program using VASP code.
