Lithium-intercalation oxides for rechargeable batteries

Since the introduction of the LixC/LiCoO2 cell, rechargeable lithium batteries have become the technology of choice for applications where volume or weight are a consideration (e.g., laptop computers and cell phones). The focus of current research in cathode-active materials is on less-expensive or higher-performance materials than LiCoO2. This article illustrates how first-principles calculations can play a critical role in obtaining the understanding needed to design improved cathode oxides.