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Structure of and its relation to oxygen storage property from first-principles analysis
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10.1063/1.3425662
/content/aip/journal/jcp/132/19/10.1063/1.3425662
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/19/10.1063/1.3425662

Figures

Image of FIG. 1.
FIG. 1.

Calculated phonon dispersion of fluorite along with the neutron data of Ref. 29.

Image of FIG. 2.
FIG. 2.

Phonon dispersion of rutile .

Image of FIG. 3.
FIG. 3.

Phonon dispersion of fluorite with lattice parameter 5.04 (solid lines) and 5.42 Å (dotted lines).

Image of FIG. 4.
FIG. 4.

Distortion of the oxygen sublattice for fluorite ; the arrows indicate the distortion of oxygen relative to cubic sublattice. The lighter shade indicates the position of oxygen after distortion and the dotted lines indicates the distorted oxygen sublattice.

Image of FIG. 5.
FIG. 5.

Phonon dispersion of rutile .

Image of FIG. 6.
FIG. 6.

Phonon dispersion of .

Image of FIG. 7.
FIG. 7.

Phonon dispersion of .

Tables

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Table I.

Structural parameters and bulk modulus from Rietveld refinement and DFT calculations.

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Table II.

Comparison of energies for pure oxide and for solid solutions.

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Table III.

Calculated static dielectric constant and infrared active phonon frequencies for in fluorite structure (in units of ) compared to other theoretical and experimental values.

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Table IV.

Comparison of the dielectric constants and modes frequencies at the point for . Frequencies are in .

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Table V.

Born effective charges obtained for , , and (, 0.5).

Generic image for table
Table VI.

Bond length, CN, and bond valence for pure oxides and solid solutions.

Generic image for table
Table VII.

Parameters used for bond valence calculation.

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/content/aip/journal/jcp/132/19/10.1063/1.3425662
2010-05-18
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure of Ce1−xSnxO2 and its relation to oxygen storage property from first-principles analysis
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/19/10.1063/1.3425662
10.1063/1.3425662
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