The crystal structures, transition paths, elastic properties, and electronic structures are investigated comprehensively by first-principles calculations for ZnO. The sequence of the cohesion energy in ZnO phases is predicted as cesium-chloride (B2) < lead-oxide (B10) < tungsten-carbides (B_h) < nickel-arsenide (B8₁) < rock-salt (B1) < germanium-phosphide (GeP) < boron-nitride (B_k) < beryllium-oxide (BCT) < zinc-blende (B3) < wurtzite (B4) via density functional theory (DFT), where B4 is the most stable structure and B2 is the best high-pressure candidate, respectively. The structural transition paths are pressure-induced along the tetragonal and hexagonal in ZnO, where the intermediate phases are BCT, GeP and B10 along the tetragonal paths and B8₁, B_k and B_h phases along the hexagonal paths. Furthermore, the results of elastic constants indicate that the whole mechanical performance decreases with ascending pressure for the B1, B2 and B3 phases in ZnO. Nevertheless, the elastic constants C₁₁, C₁₂, C₁₃ and C₃₃ all improve for the B4, B8₁, GeP, B_k and B_h phases, revealing a high resistance to deformation along the <100>, <010> and <001> directions. Finally, the bandgap is corrected successfully for ZnO structures with the DFT + U approach, indicating that the structures are all wide-bandgap semiconductors, where the B3, B4, B8₁, BCT and B_k  structures are direct bandgap, and the B1, B2, B10, GeP and B_h  structures are indirect.

通过对ZnO的第一性原理计算，全面研究了晶体结构、跃迁路径、弹性性质和电子结构。ZnO 相中的凝聚能序列预测为氯化铯 (B2) < 氧化铅 (B10) < 碳化钨 (B _h ) < 砷化镍 (B8 ₁ ) < 岩盐 (B1) < 锗-磷化物 (GeP) < 氮化硼 (B _k ) < 氧化铍 (BCT) < 闪锌矿 (B3) < 纤锌矿 (B4) 通过密度泛函理论 (DFT)，其中 B4 是最稳定的结构，B2 是分别是最好的高压候选人。结构转变路径是沿 ZnO 中的四方和六方压力诱导的，其中中间相是沿四方路径的 BCT、GeP 和 B10 和 B8_如图1所示，沿六边形路径的B _k和B _h相。此外，弹性常数的结果表明，ZnO 中 B1、B2 和 B3 相的整体机械性能随着压力的升高而降低。然而，对于 B4、B8 ₁、GeP、B _k和 B _h相，弹性常数C ₁₁、C ₁₂、C ₁₃和C ₃₃都有所提高，表明沿 <100>、<010> 和<001> 方向。最后，使用 DFT + U成功校正了 ZnO 结构的带隙 方法，表明结构都是宽带隙半导体，其中B3，B4，B8 ₁，BCT和B _k 结构是直接带隙，B1，B2，B10，GeP和B _h 结构是间接带隙。