A first-principles study was performed to elucidate the electrochemical properties of CaTi5O11, a recently discovered compound that is a crystallographic variant of TiO2(B) and that shows promise as an anode material for Li-ion batteries.
This study provides the understanding and design strategy of solid electrolyte–electrode interfaces to improve electrochemical performance of all-solid-state Li-ion batteries.
We performed extensive first-principles studies on the magnetic ordering and Jahn–Teller (JT) distortion of spinel LiMn2O4, a promising candidate for cathode materials in Li-ion batteries.