Full text loading...
(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.
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.
Calculated formation energy with respect to that of and the O-H bond length for in ZnO.
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.
Article metrics loading...