[Wien] Diamond C 1s XPS

[Peter Blaha]

Hard to believe.

Most likely you did not take the energy with respect to the Fermi energy ?

E-binding = E(1s) - EF

(and since EF in graphene/graphite is probably closer to zero than in diamond,
you find this difference).


Am 07.04.2015 um 14:43 schrieb Alexander Martins:
>
> Dear all,
>
> I'm running Wien2k to calculate C 1s binding energy of diamond in order to compare with experimental XPS data. All results obtained until now, using several types of
> supercell, give me a similar result:
>
> :1S 001: 1S                 -20.495384864 Ry
>
>    After conversion Ry -> eV : 278.854018204 eV. This value is about 7 eV lower the experimental one. But, it sounds inconsistent because the results to graphene and
> graphite are much more closer to the experimental ones.
> The result it is independent of the method of calculation (Slater's transition state or delta-scf calculations).
>
>   Anyone could help me?
>
>      Thanks,
>
>                Alexander.
>
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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