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

Abstract

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 () as employed in the BoltzTraP package for ALiF3(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 () and electronic thermal (ke) conductivity, figure of merit (ZT) and power factor. All compounds show insulating behavior.

Keywords: Fluoroperovskite, Band gap, BoltzTraP, Thermoelectric properties, Figure of merit.