An Ab Initio Investigation on the Electronic Structure, Defect Energetics, and Magnesium Kinetics in Mg${}_3$Bi${}_2$

Jeongjae Lee, Bartomeu Monserrat, Ieuan Seymour +3

We present a comprehensive ab initio investigation on Mg${}_3$Bi${}_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0…