An ab initio investigation of LiCoBO3 as Li-ion battery cathode material

We give a first principles approach for the structural, electronic and magnetic properties of LiCoBO3 and CoBO3 in the monoclinic lattices. Along [001] direction, based on density functional theory approach and using Full Potential Linear Augmented Plane Wave (FP-LAPW) method, Polarized spin and spin-orbit coupling are included in calculations, and major spin was set up. The calculations were carried out using generalized gradient approximation (GGA) + an on-site Coulomb self-interaction correction potential (GGA + U). The magnetic and orbital moments are estimated. The U value was considered to be equal to 6 eV for Co atom. The average equilibrium voltage over a full cycle, of the LiCoBO3 battery is estimated from our FP-LAPW calculations. The capacity of a cell and energy density of LiCoBO3 were calculated. The compound LiCoBO3 is a semiconductor with average intercalation voltage 4.01 V. The voltage difference help promote electrochemical performance, which opens a window for Li-ion battery marketing application.