[Wien] Temperature

[Laurence Marks]

If you use TEMPS you will include the Fermi-Dirac distribution. It is
called the Mermin functional [1]. If the band gap is small enough or you
have dopants the Fermi energy is correct, although the effect can be small.
For numerical reasons the position of the Fermi energy can be too low for a
larger gap without dopants.

[1] N. D. Mermin, “Thermal properties of the inhomogenous electron gas,”
Phys. Rev., 137, A: 1441 (1965). 2, 11

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Jul 4, 2022, 12:09 PM Brik Hamida <hmd.brik at gmail.com> wrote:

> Dear users
>
> With Wien2k  I was calculated the band structure of one material which is
> a semiconductor . The DFT calculations in wien2k are carried at T=0 kelvin.
> AS  I know there is no semiconductor at 0 kelvin. So How we can explain the
> semiconductor nature at 0 kelvin with dft calculation ?
>
> Best regards
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