  Herein, we performed ab initio screening to identify the best doping of
LiNiO2 to achieve improved cycle performance in lithium ion batteries. The
interlayer interaction that dominates the c-axis contraction and overall
performance was captured well by density functional theory using van der Waals
exchange-correlation functionals. The screening indicated that Nb-doping is
promising for improving cycle performance. To extract qualitative reasonings,
we performed data analysis in a materials informatics manner to obtain a
reasonable regression to reproduce the obtained results. LASSO analysis implied
that the charge density between the layers in the discharged state is the
dominant factor influencing cycle performance.
