(a) Atomic structure of MOX, where A and B represent the actinide elements U, Np, and Pu, and smaller red balls represent oxygen atoms. The dotted lines show the unit cell of the MOX. (b) Brillouin zone and its high-symmetry lines for the unit cell in (a).
Projected density of states for the actinide 5f and oxygen 2p electrons of (a) , (b) , (c) , (d) , (e) , and (f) in the antiferromagnetic states. The spin-up and spin-down components are displayed as positive and negative values. The Fermi energies are all set to zero and denoted by dashed lines.
Isosurface plots for the spin density distribution in (a) , (b) , and (c) . Green, yellow, blue, and red balls represent U, Np, Pu, and O atoms, respectively. The two different colors of the dotted isosurfaces represent spin-up and spin-down electrons, respectively. The isosurface values are all 0.10 .
Calculated phonon dispersion curves of (a) , (b) , and (c) , along the high-symmetry lines in the Brillouin zone in Fig. 1(b) . (d) Phonon density of states of .
Lattice constants of (U, Np, Pu) dioxides and MOXs obtained in this study and previous studies. All values are in units of Å.
Electronic band gaps of (U, Np, Pu) dioxides and MOXs obtained in our study and previous studies. All values are in units of eV.
Electrons of each atom in (U, Np, Pu) dioxides and MOXs from the Bader topological method.
Calculated Born effective charges for different atoms in (U, Np, Pu) dioxides and MOXs.
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