[17p-PB02-1~8] 9.4 Thermoelectric conversion

[17p-PB02-4] Theoretical Study on Electrical Conductivity of Disordered Impurity-Doped Mg₂Si at Finite Temperatures

〇Naomi Hirayama¹ (1.Shimane Univ.)

Keywords:thermoelectric material, first-principles calculation

This study focuses on Mg₂Si, an environmentally friendly thermoelectric material with the non-toxicity, light weight and low cost. We have theoretically calucalted the electronic states and electrical conductivities using the KKR-CPA method. Most first-principles calculations such as the pseudo-potential method basically cannot consider the finite temperature effects on electronic states and have difficulties in treating light doping levels with inhomogeneous atomic distribution due to their high calculation costs. In this study, therefore, the KKR-CPA method and linear response theory are used to obtain the electrical conductivity without using the relaxation time approximation.