[DFTB-Plus-User] mixing slater-Koster parameters

Bálint Aradi aradi at uni-bremen.de
Wed Jun 16 16:05:27 CEST 2021


Dear Toufik,

they did not mix different SK-sets. What they did is, to extend the 3ob
set with Ti, where they choose the same electronic paramters
(compression radii) as Ti has in the tiorg set. However, they have
recalculated the necessary overlap and Hamiltonian integrals.

  Best regards,

  Bálint


On 6/16/21 3:26 PM, toufik esssakhri wrote:
> Dear all,
> 
> 
> In a recent paper (ACS Nano 2021, 15, 2, 2994–3003), I notice that it’s
> possible to mix different
> 
> Slater-Koster parameters. I think one should be careful with
> Slater-Koster parameter use. Such
> 
> combination (as presented in SI material) isunusual. tiorg is extension
> of mio set, however, they
> 
> mixed it with 3ob set.
> 
> Could someone give an explanation and how is it possible to mix
> different Slater-Koster set?
> 
> 
> Best regards,
> 
> Toufik
> 
> 
> 
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> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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