First-principles Study of Metallic-atom Diffusion in Thermoelectric Material Mg${}_3$Sb${}_2$

Masayuki Ochi, Kazutaka Nishiguchi, Chul-Ho Lee +1

Mg${}_3$Sb${}_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg${}_3$Sb${}_2$ by calculating the…