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As a function of U, the (a) energies of AFM, FM, and NM PuO2, (b) energy difference between AFM and NM PuO2 (ENM – EAFM), (c) lattice parameter of AFM, FM, and NM PuO2, experimental values from refs (34, 43, 46), and (d) band gap of AFM, FM, and NM PuO2, experimental values from refs (38, 47). Inset to panel (d) shows the band gap of NM PuO2 calculated with U = 5–11 eV.
