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Chemical bonds and vibrational properties of ordered (U, Np, Pu) mixed oxides
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10.1063/1.4772671
/content/aip/journal/jap/113/1/10.1063/1.4772671
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/1/10.1063/1.4772671

Figures

Image of FIG. 1.
FIG. 1.

(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).

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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 .

Image of FIG. 4.
FIG. 4.

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 .

Tables

Generic image for table
Table I.

Lattice constants of (U, Np, Pu) dioxides and MOXs obtained in this study and previous studies. All values are in units of Å.

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Table II.

Electronic band gaps of (U, Np, Pu) dioxides and MOXs obtained in our study and previous studies. All values are in units of eV.

Generic image for table
Table III.

Electrons of each atom in (U, Np, Pu) dioxides and MOXs from the Bader topological method.

Generic image for table
Table IV.

Calculated Born effective charges for different atoms in (U, Np, Pu) dioxides and MOXs.

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/content/aip/journal/jap/113/1/10.1063/1.4772671
2013-01-02
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Chemical bonds and vibrational properties of ordered (U, Np, Pu) mixed oxides
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/1/10.1063/1.4772671
10.1063/1.4772671
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