Complex Physics in Materials
Materials with exceptional properties often involve novel, complex physical mechanisms, and we aim to unravel them at the atomistic level — including disordering, frustration, super-ionic conduction, and non-linear dynamics.
Fast ion diffusion in superionic conductors proceeds through concerted migration of multiple ions rather than isolated single-ion hops. Nat. Commun. 8, 15893 (2017) Using the Density of Atomistic States (DOAS), a framework we introduced to quantify disorder and frustration, we showed that frustration enhances diffusion by broadening and overlapping the energy levels of atomistic states. Angew. Chem. Int. Ed. 62, e202215544 (2023) In halide electrolytes, we found that the superionic transition itself is triggered by collective motion of the anion sublattice, not just the mobile Li-ion. Nat. Chem. 16, 1584-1591 (2024)
We also study complex electronic phenomena such as polaron formation and hopping, which govern mixed ionic-electronic conduction. Phys. Rev. B 85, 081105 (2012); Ionics 24, 1139-1151 (2018); ACS Energy Lett. 9, 5334-5340 (2024)