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[tomtom <tomblister@hotmail.com>]

Dear Zhao,
 
Given the difference between the two, I think it's obviously an indirect bandgap type.
The very value of bandgap you got from first-principles calculation isn't reliable, but you may use the relative
values to do some judgement, still.
Cheers!
 
Fang

> Date: Sun, 28 Dec 2008 00:28:04 +0800
> From: zhaohscas@yahoo.com.cn
> To: forum@abinit.org
> Subject: [abinit-forum] Want to use other methods to further clarify the bandgap's type: direct or indirect.
>
> Dear all,
>
> Currently I'm doing some research on the HfBaO_3 with Abinit. We've obtained the bandstructure of this material based on GGA-RPBE method.
>
> In our results, the valence
> band maximum (VBM) and conduction band minimum (CBM) are found to
> be 0 eV at R point and 3.13 eV at Gamma point, respectively. On the other hand, the difference between Gamma-Gamma is 3.15 eV in the results of our calculations.
>
> Due to the R-Gamma and Gamma-Gamma differs in a very small amount, I want to take more calculations to further clarify its bandgap's type (direct or indirect).
>
> Any hints on doing this?
>
> Regards,
> --
> Hongsheng Zhao <zhao hscas@yahoo.com.cn>
> Xinjiang Technical Institute of Physics and Chemistry
> Chinese Academy of Sciences
> GnuPG DSA: 0xD108493
> 2008-12-27
>

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