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