. 2022 Jul 1;126(27):11426–11435. doi: 10.1021/acs.jpcc.2c03804

Table 2. Occupation Matrix (OM, Details in Tables S1 and S2), Relative Energy (E, eV), Lattice Parameter (L, Å), and Band Gap (G, eV) of Each Solution of AFM UO₂ and NM PuO₂ Calculated with PBESol + U (4.0 eV and 4.5 eV, Respectively)^a.

Low-, medium- and high-energy solutions are in given blue, orange, and red, respectively.

Table 2. Occupation Matrix (OM, Details in Tables S1 and S2), Relative Energy (E, eV), Lattice Parameter (L, Å), and Band Gap (G, eV) of Each Solution of AFM UO2 and NM PuO2 Calculated with PBESol + U (4.0 eV and 4.5 eV, Respectively)a.