80 citations · 113 across the 10 of their papers we have counts for
4 papers · 1 filter
Thermal conductivity of LiPS solid electrolytes with ab initio accuracy
Davide Tisi, Federico Grasselli, Lorenzo Gigli +1
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been sc…
Mechanism of charge transport in lithium thiophosphate
Lorenzo Gigli, Davide Tisi, Federico Grasselli +1
Lithium ortho-thiophosphate (LiPS) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and…
Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling
Lorenzo Gigli, Alexander Goscinski, Michele Ceriotti +1
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). Howev…
Thermodynamics and dielectric response of by data-driven modeling
Lorenzo Gigli, Max Veit, Michele Kotiuga +3
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate descri…