[Wien] (no subject)

[Yushan Wang]

hi, poor guy

I encountered this problem too.
after doped, the fermi level inserts into the valence band , so there are
some empty state present at the top of the valence band. the intense
absorption peaks are ascribed to the excitation from the occupied state to
the empty state, located at the two sides of the fermi level,
respectively.

yushan





On Mon, 9 Feb 2004, genghua wrote:

> Dear everyone
>       when I caculate doped anatase Tio2 with B,I found that there are intense
> optical absorption at 0~1eV ,that is uncorrect! which is in bandgap region.
>
>
>       so I anylyzed the case.output2,I found there is bandgap betwween 188 band and 189,there are 313 band .but why  intense optical absorption at 0~1eV ? in case.injoint,I select lower and upper band index with 1,313.is it right?
>
>  density of state is very similar to undoped anatase,although the intensity
> of density of state become higher than undoped anatase.
>
>      what shoud I do ?could you offer me some  suggestions?
> 　　　　　　　　genghua
> 　　　　　　　　hgeng at iccas.ac.cn
> 　　　　　　　　　　2004-02-09
>
>
>
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