Theoretical Approaches for the Determination of Defect and Transport Properties in Selected Battery Materials

In this chapter, some practical computational protocols and their use in the design of battery materials are presented. These protocols include density functional theory calculations, force field-based evaluations and both static and molecular dynamics simulations. The main properties of a selected series of battery materials, including the oxides and sulfides Li2SiO3, Li2SnO3, SrSnO3 and A2B6X13 (A = Li+, Na+, K+; B = Ti4+, Sn4+; X = O2−, S2−), are explored in depth. Applications of computational methods towards the study of doping mechanisms, ion insertion/de-insertion cycles, transport properties as well as thermodynamic stability are discussed. The computational protocols described provide powerful tools for the determination with reasonable accuracy of the properties of battery materials such as derivatives of metal oxides, or for predicting characteristics of a new generation of alkali battery materials that could be used in improved technologies.