Dear Lorenzo and Mostafa, Many thanks for your comments.
Best, Reza On Thu, Sep 24, 2015 at 12:04 PM, Mostafa Youssef <[email protected]> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
