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First-principles study of structural and energetic properties of (, Ho, Er) compounds
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10.1063/1.2969662
/content/aip/journal/jap/104/4/10.1063/1.2969662
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/4/10.1063/1.2969662

Figures

Image of FIG. 1.
FIG. 1.

The variation in defect formation energies (eV) with defect types.

Image of FIG. 2.
FIG. 2.

Pyrochlore to defect fluorite transition temperatures for hafnate pyrochlores. indicates the experimental disorder temperature and represents the predicted disorder temperature.

Image of FIG. 3.
FIG. 3.

The calculated electronic band structures for (a) , (b) , and (c) .

Tables

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Table I.

Structural parameters of (, Ho, Er).

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/content/aip/journal/jap/104/4/10.1063/1.2969662
2008-08-25
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of structural and energetic properties of A2Hf2O7 (A=Dy, Ho, Er) compounds
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/4/10.1063/1.2969662
10.1063/1.2969662
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