This book presents the first-principles calculations that can be used to determine the essential chemical and physical characteristics of cathode, electrolyte and anode materials in ion-based batteries. It provides a theoretical framework under the significant multi-orbital hybridizations of chemical bonds and the specific atom and orbital-created spin configurations for understanding 3D multi-component compounds. The geometric, electronic, magnetic and optical properties of lithium, aluminum, iron, and part of sodium, potassium, magnesium-ion-based batteries are covered. In addition to different cathode electrolyte and anode materials. The various quasiparticle phenomena of charge and spin dominate the whole featured-rich properties of ion-based battery compounds. Methods for evaluating and analyzing the first-principles results are discussed in detail, which can be generalized to excitonic effects in other emergent materials. The book also surveys the potential for engineering integration, future applications, and the present condition of the Li-ion battery industry. The text is idea as a reference for researchers and senior graduate students working on the theory and fundamental science of battery materials. It will also be useful for materials scientists and condensed matter physicists studying diverse crucial material properties. Book jacket.