2 papers
cond-mat.mtrl-sci2020
Strengthening the magnetic interactions in pseudobinary first-row transition metal thiocyanates, (NCS)
Euan N. Bassey, Joseph A. M. Paddison, Evan N. Keyzer +6
Understanding the effect of chemical composition on the strength of magnetic interactions is key to the design of magnets with stronger exchange interactions. The magnetic divalent…
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…