[Pw_forum] Temperature effect on band gap

[reza vatan]

Dear Lorenzo and Mostafa,

Many thanks for your comments.

Best,
Reza

On Thu, Sep 24, 2015 at 12:04 PM, Mostafa Youssef <myoussef at mit.edu> wrote:

> Dear Reza,
>
>
> In addition to what Lorenzo suggested in relation to the accuracy of DFT
> in describing the band gap,  there is a possibility that point defects can
> play a role in reducing the gap as the temperature increases.  You might
> need to inspect the literature more to see how the observed reduction in
> the band gap was explained for the material of interest.
>
>
>
> Regards,
> Mostafa
> MIT
>
>
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