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.

SampleVolume ()Energy (eV)(GPa)
rs-ZnOwz-ZnOrs-ZnOwz-ZnO

Bulk18.80422.7360.1732263.2912263.5108.92
nw218.93322.3300.1522262.7772262.9126.35
Mn-nw219.04522.4800.1532229.8912230.0095.51