[Wien] MoS2 polymer (PVDF) nano-composite dft study

[Lyudmila Dobysheva]

11.05.2018 09:47, Subhasis Panda wrote:
> Can we study MoS2 polymer (PVDF) nano-composite in the purpose of 
> resistive switching using Wien2k?

Nobody can answer, because it depends on many factors which only you 
know (or should know).
Leaving apart the problem of calculation of the "resistive switching" 
itself (I do not know its nature in details), one of the points: WIEN2k 
allows to calculate an ordered compound that consists of infinitely 
translated cells. The size of the cells and their symmetry are crucial 
because of computer facilities. I'd say that if you can simulate your 
task with a cell of a hundred atoms - you can consider this further. If 
you need much more atoms the calculation is very problematic even in 
large computer centers.

Best wishes
Lyudmila Dobysheva
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Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Russia
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