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】
Free