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Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study
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10.1063/1.3040306
/content/aip/journal/apl/93/22/10.1063/1.3040306
http://aip.metastore.ingenta.com/content/aip/journal/apl/93/22/10.1063/1.3040306
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Formation energies of the intrinsic and the Mg-related defects as a function of the Fermi energy . The zero of is set to the valence band maximum of bulk . The number on each line indicates the stable charge state of each defect. The positions of the transition level between different charge states are shown by filled circles.

Image of FIG. 2.
FIG. 2.

Relative concentration of each defect as a function of temperature.

Image of FIG. 3.
FIG. 3.

[(a) and (b)] Local geometries of the charge neutral complexes consisting of and , where is placed at (a) the nearest neighbor and (b) the second nearest neighbor oxygen sites to , respectively. The distances are in .

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/content/aip/journal/apl/93/22/10.1063/1.3040306
2008-12-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study
http://aip.metastore.ingenta.com/content/aip/journal/apl/93/22/10.1063/1.3040306
10.1063/1.3040306
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