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High-throughput computational screening for solid-state Li-ion conductors
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as... -
High-throughput computational screening for solid-state Li-ion conductors
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as... -
Solids that are also liquids: elastic tensors of superionic materials
This work presents an application of the strain-fluctuation method, exploiting the fluctuations of the strain from extensive first-principles molecular dynamics simulations in... -
The solid-state Li-ion conductor Li7TaO6: A combined computational and experi...
We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of ∼0.29 eV and a... -
Comparison of computational methods for the electrochemical stability window ...
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) in comparison to their conventional... -
Simulating diffusion properties of solid-state electrolytes via a neural netw...
The recently published DeePMD model, based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first... -
Li₄₋ₓGe₁₋ₓPₓO₄, a potential solid-state electrolyte for all-oxide microbatteries
Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium-metal anodes. Here, we studied a... -
High Li-ion conductivity in tetragonal LGPO: a comparative first-principles s...
This work presents extensive first-principles (Car-Parrinello) molecular dynamics simulations of the solid-state electrolyte Li10GeP2O12 (LGPO) in a tetragonal phase -not...
