Rapidly convergent cluster expansion and application to lithium ion battery materials

Article

关键词: TRANSITION-METAL OXIDES;    INITIO MOLECULAR-DYNAMICS;    DENSITY-FUNCTIONAL THEORY;    CATHODE MATERIALS;    LINIO2;    CHEMISTRY;    NMR;    ENVIRONMENTS;    PERFORMANCE;    STABILITY;   

DOI  :  10.1103/PhysRevB.95.085134

来源: SCIE

【 摘 要 】

The convergence of a cluster expansion for lithium transition-metal (TM) oxides is improved by explicit treatment of TM magnetic moments. The approach is applied to layered LiCoyNi1-yO2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and magnetic moment in those structures is investigated to explain the origin of Ni-antisite ions and Jahn-Teller distortion. The developed model also reveals the mechanisms governing the atomic arrangement of NC, including in-plane Co-Co vs Co-Ni competition, magnetic frustration vs disproportionation competition, and cationic interactions spanning adjacent layers.

【 授权许可】

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