Fig. 1: Theoretical calculation predictions.
From: Multicationic interactions mitigating lattice strain in sodium layered cathodes
a Proposed crystal structure. b XRD and Rietveld refinement patterns. Theoretical computations of NFM and CFTS5 cathodes: (c) formation energy of Cu, Ti, and Sn cations at different sites; (d) oxygen-vacancy formation energy; (e) O 2p orbit pDOS; (f) Na+ possible diffusion pathways in NFM (top) and CFTS5 (bottom); (g) Na+ diffusion energy barrier of NFM and CFTS5; (h) charge density distribution of NFM (left) and CFTS5 (right); (i) band structure.
