| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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First-Principles Studies of Structural Evolutions in Cathode Materials LiMO$_{2}$ (M = Co, Mn, Ni) |
| Yufeng Sun1,2, Xin-Gao Gong1,2, and Ji-Hui Yang1,2* |
1Key Laboratory for Computational Physical Sciences (MOE), Department of Physics, Fudan University, Shanghai 200433, China
2Shanghai Qizhi Institution, Shanghai 200232, China
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| Cite this article: |
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Yufeng Sun, Xin-Gao Gong, and Ji-Hui Yang 2024 Chin. Phys. Lett. 41 108201 |
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Abstract We explore the structural evolutions of stoichiometric LiMO$_{2}$ using the first-principles calculations combined with the cluster expansion method. We automatically obtain the ground state structures of the stoichiometric LiMO$_{2}$ by just considering the cation orderings in the quasi rock-salt structures and the following structural relaxations due to both the atomic size mismatches and the Jahn–Teller distortions. We point out that, on the one hand, the cation orderings are mainly determined by the nearest, the second nearest, and the third nearest cation interactions and can be obtained from the ‘phase diagram’ we have built using the relative strengths of effective cluster interaction (ECI). On the other hand, the structural relaxations are dominated by the crystal field splitting (CFS) energies, i.e., structures with larger CFS energies are more stable. By calculating the ECIs and CFS energies for various structures of LiMO$_{2}$, we clearly show how ECI and CFS play roles in determining the structural evolution mechanism of these systems.
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Received: 19 June 2024
Published: 22 October 2024
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| PACS: |
82.47.Aa
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(Lithium-ion batteries)
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31.15.es
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(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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