Study on the Structure and Electrochemical Properties of Multielement Materials Using Density Functional Theory Calculations

Leveraging the unique composite effect arising from its multielement composition, the multielement cathode material effectively mitigates the inherent limitations of conventional ternary cathode materials, such as structural degradation, insufficient thermal stability, and interfacial side reactions, thereby opening new avenues for the structural design and performance optimization of high‐performance cathode materials. However, current research on this strategy remains largely reliant on trial‐and‐error, result‐oriented experimental approaches, which are associated with lengthy development cycles and high costs. Consequently, there is an urgent need to incorporate theoretical calculations and simulation methods to provide theoretical guidance for the rational design of multielement cathode materials. In this study, using density functional theory, we systematically investigate the structural and electronic property variations in multielement cathode materials, aiming to elucidate the mechanisms by which multicomponent synergistic interactions influence material stability. This work provides a theoretical foundation for the design and optimization of elemental compositions in multielement cathode materials.