Research Article
First-Principles Studies on the Structural Transition of ZnO Nanowires at High Pressure
Table 1
The calculated results of structural transition of ZnO nanowires.
| | Subject | Volume () | (%) | Energy (eV) | (Gpa) | | rs-ZnO | wz-ZnO | rs-ZnO | wz-ZnO |
| | nw1 | 19.132 | 22.097 | 13.4 | 2262.675 | 2262.779 | 5.64 | | nw2 | 18.933 | 22.330 | 15.2 | 2262.777 | 2262.912 | 6.35 | | nw3 | 18.785 | 22.369 | 16.0 | 2262.842 | 2263.013 | 7.63 | | Bulk | 18.804 | 22.736 | 17.3 | 2263.291 | 2262.779 | 8.92 |
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