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["Yanqing Zheng" <yqzheng1@sh163.net>]

Dear Kouliangzhi,

 

From your attached input files and latttice constants, I guess that the cell is not fully optimized (using optcell 2). If so, it will influence the values of piezoelectric tensors and also electrooptical tensors.

 

Good luck!

 

Yanqing Zheng

　　

 

======== 2008-05-30 17:41:42  ========

 

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

= = = = = = = = = = = = = = = = = = = = = =

　　　　　　　　　　　　　　　Yanqing Zheng

　　　　　　　　　　　　　　yqzheng1@sh163.net

　　　　　　　　　　　　　　　　　2008-05-30