Geometric and Electronic Properties of Li+-Based Battery Cathode

In this chapter, the 3D ternary Li_xCo/NiO₂ compound is thoroughly studied for its crystal symmetries and electronic properties through the first-principles calculations. x = 1.00, 0.75, 0.50, and 0.25 are available for the component-enriched physical/chemical/material phenomena. The spin-induced behaviors, the spin-split electronic spectrum, the finite magnetic moment, and the spatial spin arrangement are completely tested whether they could survive in the transition-metal-related materials. A detailed comparison is also made among the Li_xCoO₂ and Li_xNiO₂ compounds in terms of the main features of essential properties. Also, a close and complicated relation of the VASP calculations with the tight-binding model is discussed in detail.