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Resolving hydrogen binding sites by pressure—A first-principles prediction for ZnO
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10.1063/1.1900935
/content/aip/journal/apl/86/15/10.1063/1.1900935
http://aip.metastore.ingenta.com/content/aip/journal/apl/86/15/10.1063/1.1900935

Figures

Image of FIG. 1.
FIG. 1.

(a) Schematic representation of the four H sites in ZnO and (b) calculated atomic positions for at the site, in the (11–20) plane. The dashed circles and dashed lines indicate bulk atomic positions and bonds, respectively. Distances are given in unit of Å and percentage changes are with respect to the bond length of bulk ZnO.

Image of FIG. 2.
FIG. 2.

The shifts in the stretch mode frequencies of the O-H bonds for the four H sites in Fig. 1, as a function of the external pressure. Two possible orientations of the O-H bonds in the crystal are coded with solid and open symbols. The lines are least-square fits to the calculated data.

Tables

Generic image for table
Table I.

Calculated formation energy with respect to that of and the O-H bond length for in ZnO.

Generic image for table
Table II.

Stretch modes for interstitial in ZnO, in units of . , and are described in Eq. (2), whereas the calculated ’s (columns 4 and 5) include the systematic error correction, as described in the text.

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/content/aip/journal/apl/86/15/10.1063/1.1900935
2005-04-06
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Resolving hydrogen binding sites by pressure—A first-principles prediction for ZnO
http://aip.metastore.ingenta.com/content/aip/journal/apl/86/15/10.1063/1.1900935
10.1063/1.1900935
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