Molecular Model for Chevrel Phase Superconductivity

Inspired by the search for emergent properties in molecular assemblies, we studied superconductivity in chevrel phase compounds, which are built on Mo$_6$X$_8$ (X= S, Se, Te) molecular clusters. We used density functional and density functional perturbation theory to calculate the coupling between partially filled molecular orbitals and vibrational modes, thereby identifying the E $\otimes$ e Jahn-Teller interaction as a crucial coupling. Many-body (Eliashberg and dynamical mean field based) methods are used build a theory for superconductivity. Insights from this work that can be used to guide discovery of additional superconductors will be discussed.