First-principles investigations on delithiation of Li4NiTeO6

Abstract

Through first-principles computations, we investigated Li₄NiTeO₆, which is a new layered Ni-based cathode material for Li ion batteries, by focusing on the sequence of Li removal when it is charged. According to our computations, Li₄NiTeO₆ exhibits satisfactory structural stability with a volume change of 7.2% and electrical conductivity similar to Li₂MnO₃. We also examined the electronic configuration of this cathode material during its electrochemical progress and found a weak hybridization of Ni_3d and O_2p. Moreover, by analyzing the Bader charges of different elements, we confirmed that O and Ni are exclusively responsible for electron loss and gain. In addition, O evolution reactions occur when half of Li⁺ ions are extracted. Finally, we investigated Li⁺ migration paths and concluded that migration barriers depend on the charge distribution around migration paths.