43 citations · 49 across the 3 of their papers we have counts for
5 papers · 1 filter
Overscreening and Underscreening in Solid-Electrolyte Grain Boundary Space-Charge Layers
Jacob M. Dean, Samuel W. Coles, William R. Saunders +4
Polycrystalline solids can exhibit material properties that differ significantly from those of equivalent single-crystal samples, in part, because of a spontaneous redistribution o…
Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
Lucy D. Whalley, Jarvist M. Frost, Benjamin J. Morgan +1
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including…
Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductors
Daniel Fritsch, Benjamin J. Morgan, Aron Walsh
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost.…
Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas Monte Carlo Simulation Study
Benjamin J. Morgan
Ionic transport in solid electrolytes can often be approximated as ions performing a sequence of hops between distinct lattice sites. If these hops are uncorrelated, quantitative r…
Density Functional Theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes
Stephan L. Koch, Benjamin J. Morgan, Stefano Passerini +1
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (D…