[Wien] {Wien] Fermi levell

[abderrazek khireddine]

Firstly, thank you for the answer.
Secondly, the structure (Sr2ZnP2) is correct, this compound was synthesized
by "‏Dereck K Wilson et al" , he said that it is semiconductor with small
gap, here is the reference for Wilson's article.

https://onlinelibrary.wiley.com/doi/full/10.1002/zaac.201100177.
or
https://doi.org/10.1002/zaac.201100177.

best regardes.

في السبت، 24 أكتوبر، 2020 09:34 Laurence Marks <laurence.marks at gmail.com>
كتب:

> Expanding on Peter's comment, Sr & Zn are simple 2+ valent atoms with no
> possibility of anything else. From valence neutrality, Sr2ZnP2 has P in a
> 3- valence which is plausible.
>
> Sr2Zn2P2 has P in a 4- valence state which is unreasonable.
>
> 99% probability your struct is wrong.
>
> _____
> 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 Sat, Oct 24, 2020, 03:25 Peter Blaha <pblaha at theochem.tuwien.ac.at>
> wrote:
>
>> As you can easily see from your scf2 file your calculation gives a metal.
>>
>> I can also see that your stochiometry is Sr2Zn2P2, while on your band
>> structure plot you wrote as header Sr2ZnP2 ???
>>
>> Maybe your struct file is wrong .... ???
>>
>>
>> Am 24.10.2020 um 09:56 schrieb wien-bounces at zeus.theochem.tuwien.ac.at:
>>
>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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>>
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