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A possible new transition path for ZnO from B4 to B1

机译：ZnO从B4到B1的可能新过渡路径

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摘要

The transition path for ZnO from B4 to B1 has been in a debatable state for years. To overcome this, the transformation behaviors of B4 ZnO are investigated by the calculations of the carefully choosing deformation of each of the four lattice parameters, i.e., a (b), c, α(β), and γ, using a first-principles ultrasoft pseudopotential method. The results show that the change tendencies of C_(11) and C_(33) are the same as that of c/a, α may be easier to be decreased than to be increased, and γ is very stable during the transition. Based on the obtained results and the analysis combined with two groups of experimental data, a new possible transition path for ZnO from B4 to B1 is suggested: increase the ratio of c/a while decrease a and c, decrease α/β, and keep γ the same all the time.
机译：ZnO从B4到B1的过渡路径已经处于有争议的状态。为了克服这个问题，通过使用第一性原理，通过精心选择四个晶格参数（a，b，c，α（β）和γ）中的每一个的变形的计算，研究了B4 ZnO的转变行为。超软伪电位法。结果表明，C_（11）和C_（33）的变化趋势与c / a的变化趋势相同，α容易被减小而不是被增大，并且在过渡过程中γ非常稳定。根据获得的结果和分析并结合两组实验数据，提出了ZnO从B4向B1过渡的新途径：增加c / a的比例，同时降低a和c，降低α/β，并保持γ一直都是一样的。

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