Valentina Sanella

Assessing the magnetic states and the accuracy of first-principles Hubbard corrections for the battery cathode Li$_x$CoO$_2$ ($x=0,1$)

Li$_x$CoO$_2$ is a prototypical layered cathode material for Li-ion batteries, yet its accurate description from first principles remains challenging because of self-interaction errors, weak interlayer interactions, and a complex magnetic energy landscape. Here, we present a systematic investigation of the structural,...