[Wien] doped question
genghua
hgeng at iccas.ac.cn
Sun Feb 8 01:47:05 CET 2004
>Dear sir,
> I`m happy tell you that everything is ok when I use yushan give me .struct,
>thank you very much for your kind help,I have another question to bother you ,
>since I am very unfamilar with anatase,and have never done doped anatase,when
> I construct supercell,there are following :
>Number of cells in x direction:
>2
> Number of cells in y direction:
>2
> Number of cells in z direction:
>2
>
> Current structure has lattice type P
> Enter your target lattice type: (P,B,F)
>p
> Target lattice type will be P
>is it right?
> and following information
> "Add vacuum in x-direction for surface-slab [bohr]:"I don`t unsderstand what`s mean.
>could you give me some suggestion?
> after construct supercell,how to dop B in it ?just replace oxygen by B ? and is it necessory to optimize struct ?
>
>
> genghua
> hgeng at iccas.ac.cn
> 2004-02-07
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