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 is ideal
for researchers and senior graduate students working on the theory and
fundamental science of battery materials.

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. Methods for evaluating and analysing the first-principles results are discussed in detail, and the theoretical framework is illustrated for each system. This text is ideal 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.

Key Features:

• Explores 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

• Focuses on simulations and provides a theoretical framework for 3D multi-component compounds

• Covers the geometric, electronic, magnetic and optical properties of lithium, aluminium, iron, and part of sodium, potassium, magnesium-ion-based batteries

• Discusses methods for evaluating and analyzing the first-principles results

• Includes the engineering integrations, potential applications, and outlook of the Li-ion battery industry