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, alpha (beta), and gamma, 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, alpha may be easier to be decreased than to be increased, and gamma 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 alpha/beta, and keep gamma the same all the time. (C) 2011 Elsevier B.V. All rights reserved.