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[寇良志 <kouliangzhi@nuaa.edu.cn>]

Dear ABINIT users:

 

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 (which is consistent with experimental values well). 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!

 

I attach all of my computation files, please check them!

 

kouliangzhi

Attachment: EO and NLO files.rar
Description: Binary data