Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective.
We re-examine the electronic response of the Chevrel phase Mo6S8 upon Mg intercalation. The ground state Mo6S8 is metallic and exhibits strongly localized electronic screening of Mg(2+) ions. This localized screening cloud effectively shields the 2+ charge carried by Mg ions on the length scale of one unit cell and facilitates Mg ion diffusion.
Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland.
Florian
F
Thöle
Liwen F
LF
Wan
David
D
Prendergast