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. 2023 Jul 24;14:4439. doi: 10.1038/s41467-023-40074-7

Fig. 4. Electron density of states and -COHP.

Fig. 4

a, b The DOS/IDOS (a) of Mdz2 (M = Fe, Ni) and -pCOHP/-IpCOHP (b) for the most significant change in isostructure of MZr2 (M = Fe, Ni). c, d Charge distributions of M2Zr4 octahedra in the M–Zr–M–Zr planes with the same isosurfaces at 0.0375 e/r03.