Dear esteemed Researchers and scholars
I am working on a project on thermo-electric properties of SnSb. which occupation should i use for scf, nscf, dos, bands calculations? Suppose if smearing is used, again which smearing is to be used? if gaussian smearing is used, what should be the value of degauss?
What is the structure of this material?
If am to dope the material with Ge, how should i do that? please help me with these doubts
For smearing, I usually use thermal or gaussian smearing with the value of 0.0009 Ha. It can speed up the calculation. However, too high smearing will produce inaccurate structure and energy. You can refer to this paper for the effect of smearing on the structure and energy.
https://www.sciencedirect.com/science/article/abs/pii/S2352492820326064
Khabib Khumaini Thank you so much for the response. I will definitely go through the link you have shared. Thank you once again?
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