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. 2023 May 17;9(20):eadf6655. doi: 10.1126/sciadv.adf6655

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Fig. 3. — (A) DFT-calculated electron density distribution of NdNiO₂, with the valence including Nd 5d, 6s, Ni 3d, 4s, and O 2p electrons. The yellow isosurface gives the contour corresponding to 2.5% of the maximum electron density. DFT calculations using a Pr pseudopotential result in a visually indistinguishable charge distribution. (B and C) Calculated CEF splitting as a function of c-axis lattice constant for Pr- and Nd-nickelates, respectively. The blue shaded region marks the range of experimental c-lattice constant values, and the vertical dashed line marks the undoped bulk value (38). The crystal field levels L_x are expanded in table S1.