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[寇良志 <kouliangzhi@nuaa.edu.cn>]

I think I should make the previous email clearer so that you can indeed understand my question.

Recently I calculated the electrooptical(EO) and the nonlinear optical coefficients(NLO) of wurtzite ZnO with ABINIT. For the computational details, I followed the tutorial about the lesson on static non-linear properties(http://www.abinit.org/Infos_v5.2/tutorial/lesson_nlo.html). In my calculations, the lattice constants of ZnO are a=3.25,c=5.2 (from experimental values). The obtained piezoelectric tensor agrees well with the corresponding values in previous literatures. However, the problem is that the obtained EO is 6.2 pm/V , which is more than two times larger than the corresponding experimental value of 2.6pm/V . I am really confused about that. Could anybody give me some suggestions? Thanks again!

 

kouliangzhi