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Density-functional calculation of surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities
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Image of FIG. 1.
FIG. 1.

predictions for lattice constant, bulk modulus, and band gaps of bulk plotted against in (a)–(c) and in (d). The dotted lines stand for experimental measurements.

Image of FIG. 2.
FIG. 2.

Comparison of partial electron density of states (PDOS) of bulk by LDA and ( and ). The left plot is for cerium ions (magnitude ), and the right one is for oxygen ions. The states centered at about is not shown. Here and in the following, the zero energy corresponds to the Fermi level and all axes are drawn in eV.

Image of FIG. 3.
FIG. 3.

Views of the surface structures of with all stoichiometric surfaces in the first row and all Ce- or O-terminated surfaces in the second row (red circles: , white circles: ). The surface type shown in the bracket follows the definition in Ref. 10. The rectangles mark the superlattice cells used in the calculations.

Image of FIG. 4.
FIG. 4.

Calculated surface energies of various ceria surfaces as a function of oxygen partial pressure at (a) and (b) .

Image of FIG. 5.
FIG. 5.

(Color) (a) The ELF contour plot for the stoichiometric (111) surface slab (red balls, O; blue balls, Ce). (b) Comparison of -projected electron density of states, with the solid lines for atoms on the stoichiometric (111) surface and the dotted curves for the corresponding atoms in the bulk. Both (a) and (b) are obtained by calculations with and (Ref. 46).

Image of FIG. 6.
FIG. 6.

Layer-projected density of states for the stoichiometric (111) surfaces by ( and ). The top halves are for spin up and the bottom halves for spin down. The left column is for cerium (magnitude ) and the right column is for oxygen.


Generic image for table
Table I.

Validation of the exchange-correlation functionals for using the RMM-DIIS algorithm.

Generic image for table
Table II.

Comparison of the calculated surface energies (all units in ).


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities