Research Article
First-Principles Studies on the Structural Transition of ZnO Nanowires at High Pressure
Table 2
The calculated results of structural transition for Mn-doped ZnO nanowires.
| Sample | Volume () | | Energy (eV) | (GPa) | rs-ZnO | wz-ZnO | rs-ZnO | wz-ZnO |
| Bulk | 18.804 | 22.736 | 0.173 | 2263.291 | 2263.510 | 8.92 | nw2 | 18.933 | 22.330 | 0.152 | 2262.777 | 2262.912 | 6.35 | Mn-nw2 | 19.045 | 22.480 | 0.153 | 2229.891 | 2230.009 | 5.51 |
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