A possible new transition path for ZnO from B4 to B1

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 C11 and C33 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.