[Wien] Regarding change of stoichiometry formula

[delamora]

No, this is not correct; if you want to make NbSe2.4 then you make a supercell that has 3 formula units, that would be Nb3Se9, then you remove one Se to have Nb3Se8=NbSe2.4

>From the above, you can see that to make NbSe2.6 is not as easy as NbSe2.4

But if you change the number of electrons then you are not removing atoms

If you want to make an "intermediate" element, for example, something between Mg and Al in MgB2 then you can add electrons to Mg in the struct file and in the *.in2 file, then you would have (Mg,Al)B2, this is the "virtual crystal approximation"

This virtual crystal approximation has been used to explain the experimental results for the Al and C doping of MgB2; (Mg,Al)B2 and Mg(B,C)2

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de mandeep hooda <mandeep103 at gmail.com>
Enviado: domingo, 25 de diciembre de 2016 07:35:44 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] Regarding change of stoichiometry formula

Dear Wien2k users,
                             I want to change NbSe3 to NbSe2.6 in Wien2k by creating supercell of NbSe3. I have read about how to add or remove electrons in .in2 file. How will I decide that this number of electrons should be removed so that I could get NbSe2.6.  Thanking you in advance



Regards
Mandeep Kumar Hooda
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