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First-principles study of electronic properties of and
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10.1063/1.2779262
/content/aip/journal/jap/102/6/10.1063/1.2779262
http://aip.metastore.ingenta.com/content/aip/journal/jap/102/6/10.1063/1.2779262

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Partial unit cell of the pyrochlore. In the space group with the origin chosen at the site, the , , O, and atoms occupy the , (0, 0, 0), , and positions, respectively.

Image of FIG. 2.
FIG. 2.

The calculated total density of state (DOS) of (a) and atomic projected DOSs (PDOSs) on La (b), Hf (c), O (d), and (e).

Image of FIG. 3.
FIG. 3.

The calculated DOS of (a) and atomic PDOSs on Gd (b), Hf (c), O (d), and (e).

Image of FIG. 4.
FIG. 4.

The calculated electronic band structures of (top) and (bottom). The position of the Fermi level is set to be at .

Tables

Generic image for table
Table I.

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

Generic image for table
Table II.

The calculated formation energies (eV) of defects.

Generic image for table
Table III.

Overlap populations for ( and Gd).

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/content/aip/journal/jap/102/6/10.1063/1.2779262
2007-09-18
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of electronic properties of La2Hf2O7 and Gd2Hf2O7
http://aip.metastore.ingenta.com/content/aip/journal/jap/102/6/10.1063/1.2779262
10.1063/1.2779262
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