[Wien] calculation of electron-phonon coupling constant

[Peter Blaha]

Well, it was 20 years ago when I did such RMTA calculations and I cannot 
really remember all details.

For the phase shift you have to look up the formulae and also for N1(1) 
I do at the moment not fully understand the details as given in the 
paper you cited.
But for sure, all those quantities can be obtained with some 
modifications in atpar.f, which is part of lapw1.

My most severe problem: In the paper you quote, the DOS is clearly a DOS 
of an insulator. And thus N(EF)=0, and NO superconductivity. I do not 
understand how they come to a finite N(EF).

If superconductivity was measured experimentally, it must be due to 
non-stoichiometry (vacancies,..), which makes it a metal.
I just see that the experimental paper even has a Sr3-xSnO formulae in 
the title.


Am 18.08.2022 um 16:15 schrieb zhouchao via Wien:
> Dear Users of Wien2k
> I want to continue to ask about the calculation of electron ion 
> scattering matrix element < I^2 >. As I can find some details in the 
> https://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant.
> But I still have some problem.
> 1.What is the atpar.f? Need to recompile lapw1, or is it just an input 
> file？
> 2.As can be described by RMTA, the WIEN2K OUTPUT can get what 
> quantities？ What are the quantities that still need to be 
> calculated？The quantity required is:δl,Nl,Nl(1),EF,N(EF). The EF,N(EF) 
> and Nl may easily get from DOS calculation. But how to get Nl(1) and δl.
> As the fomula can be described in 
> https://doi.org/10.1016/j.jallcom.2017.09.299.
> Zhou Chao
> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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