[Wien] metal or semiconductor

Laurence Marks laurence.marks at gmail.com
Wed Aug 7 19:30:29 CEST 2019


A good question which nobody can answer for you. These questions are why we
do science.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Aug 7, 2019, 18:22 Wien2k User <wien2k.user at gmail.com> wrote:

> Dear Wien2k users;
>
>
> after  GGA+U+SOC calculation,  I found that the studied material is a
> metal ( even for a large value of Ueff ) but when I redid another
> calculation with mBJ based on GGA+U+SOC {mbj(GGA+U+SOC)}, I found a
> semiconductor.
>
> Which of these two behaviors is the most correct?
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=8jjendLnW4pTRLRAFSiEHRNKc7Rm4mBZIWlP5bLHpyU&s=CY4MRCXzXg-Rf6vqAoruCrdbxKMgnjfD7ePlMpLIC4o&e=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=8jjendLnW4pTRLRAFSiEHRNKc7Rm4mBZIWlP5bLHpyU&s=4s-Smpi_42mHR_QVgwhhOhF3L2KLfo7ZnEYxXx0q9ks&e=
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190807/a29e7568/attachment.html>


More information about the Wien mailing list