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First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide
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10.1063/1.2358121
/content/aip/journal/apl/89/15/10.1063/1.2358121
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/15/10.1063/1.2358121
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Local density of states of bulk Hf and O sites, and Hf and O sites near the oxygen vacancy for the supercell with an oxygen vacancy at the (a) and (b) sites.

Image of FIG. 2.
FIG. 2.

(Color online) Passivation of oxygen vacancy by fluorine atoms at the (a) and (b) sites. The bond lengths are in units of .

Image of FIG. 3.
FIG. 3.

Local density of states of bulk Hf and O sites, and Hf and O sites near the oxygen vacancy and F atom for the supercell with the atomic fluorine substituting an oxygen vacancy at the (a) and (b) sites.

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/content/aip/journal/apl/89/15/10.1063/1.2358121
2006-10-12
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/15/10.1063/1.2358121
10.1063/1.2358121
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