Siesta

supercell for phononic transmission

Asked by Sushil Kumar

I have a few queries regarding the phononic transport calculation

1) Should I select the size of the supercell using the same criteria as for electronic transmission? i.e, the length of the device region should be increased by converging the phononic transmission.

2) Or should I first make a supercell containing the electrodes and device regions, and then calculate the dynamical matrix of each region separately to find the phononic transmission?

3) Except Gulp from which code I can find dynamical matrix that can be read by sisl?

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Nick Papior
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Best Nick Papior (nickpapior) said : 		#1

1) In principle yes
2) No. This works pretty much like electronic transport, again the basic principle is that the electrodes dynamical matrix should be equivalent to the electrodes in the device calculation, i.e. you converge the device size.

3) Currently only GULP works well. Siesta output cannot be used currently, but work is under way to make it work.

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Sushil Kumar (smutreja619) said : 		#2

Thanks Nick Papior, that solved my question.