  In this work, the structural stability and the electronic properties of
LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle
calculations based on density functional theory. The calculated structural
parameters are in good agreement with the available theoretical data. The most
stable phases of the Fe substituted systems are predicted from the formation
energy hull generated using the cluster expansion method. The 66% of Fe
substitution at the Ni site gives the most stable structure among all the Fe
substituted systems. The bonding mechanisms of the considered systems are
discussed based on the density of states (DOS) and charge density plot. The
detailed analysis of the stability, electronic structure, and the bonding
mechanisms suggests that the systems can be a promising cathode material for Li
ion battery applications.
