Abstract
Investigations of layered oxide cathode materials by density functional theory , using GGA(+U) are performed. Structural properties and stability are evaluated by considering the c axis of unit-cell as an indicator. Calculated force on the transition metal atoms is used as a simple indicator for cycling stability (cycle-ability). Requirement of stability in conditions of relevant atoms is proposed here as a new approach for ab-initio evaluation of cycle-ability. Comparison among the oxide cathodes show the best structural properties, stability and conductivity belong to LiMn1/3Co1/3Ni1/3O2.