-
Replication Data for: "Mechanical deformations in battery current collector o...
This data set contains background data for the publication titled: "Mechanical deformations in battery current collector observed by operando X-ray diffraction on Si/graphite... -
Accurate electronic properties and intercalation voltages of olivine-type Li-...
The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as... -
Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion ca...
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient... -
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... -
Self-consistent Hubbard parameters from density-functional perturbation theor...
The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected...
