Thermoelectric Properties of ALiF₃ (A= Ca, Sr and Ba): First-Principles Calculation

The energy band structure obtained from WIEN2k calculations is used to calculate the transport coefficients via the semi-classical Boltzmann transport theory with constant relaxation time (tau) as employed in the BoltzTraP package for ALiF(3)(A= Ca, Sr and Ba) using mBJ-GGA potential. The thermoelectric properties of the above compounds are investigated through the calculation of the main transport properties: Seebeck coefficient (S), electrical (sigma) and electronic thermal (k(e)) conductivity, figure of merit (ZT) and power factor. All compounds show insulating behavior.