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First-principles study of energetic and electronic properties of (, Gd, Er) pyrochlore
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10.1063/1.2986156
/content/aip/journal/jap/104/7/10.1063/1.2986156
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/7/10.1063/1.2986156

Figures

Image of FIG. 1.
FIG. 1.

The calculated defect formation energies for (, Gd, and Er).

Image of FIG. 2.
FIG. 2.

(a) Total and partial DOS curves for ; (b) total and partial DOS curves for ; (c) Total and partial DOS curves for .

Image of FIG. 3.
FIG. 3.

The calculated Mulliken charge for (, Gd, and Er).

Image of FIG. 4.
FIG. 4.

The calculated overlap populations for (, Gd, and Er).

Tables

Generic image for table
Table I.

Calculated structural parameters of (, Gd, Er) comparing with available experimental and theoretical values.

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/content/aip/journal/jap/104/7/10.1063/1.2986156
2008-10-01
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of energetic and electronic properties of A2Ti2O7 (A=Sm, Gd, Er) pyrochlore
http://aip.metastore.ingenta.com/content/aip/journal/jap/104/7/10.1063/1.2986156
10.1063/1.2986156
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