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cond-mat.mtrl-sci2018
An Ab Initio Investigation on the Electronic Structure, Defect Energetics, and Magnesium Kinetics in MgBi
Jeongjae Lee, Bartomeu Monserrat, Ieuan Seymour +3
We present a comprehensive ab initio investigation on MgBi, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0…
cond-mat.mtrl-sci2018
Electronic nature of coverage-dependent nanosurface effect by cooperative orbital redistribution
Guolei Xiang, Yan Tang, Zigeng Liu +6
Nanomaterial surface states can effectively modify or even dominate their physical and chemical properties due to large surface-to-volume ratios. Such surface effects are highly de…