Using the Boltztrap and Quantum espresso I was able to calculate the electronic part of thermal conductivity but still struglling for the phononic part of thermal conductivity.
I tried the SHENGBTE but that demands a good computational facility and right now I am not having such type of workstation. Kindly suggest some other tool that can be useful for me in this regard.
Thanks,
Dr Abhinav Nag
There really isn't a comparable method in terms of computational cost at the same level of theory. The third order IFCs that you need to get the lattice conductivity require many force evaluations, so your best bet may be to reduce the level of theory at which you compute them. Of course this comes with its own drawbacks/concerns as well.
Abhinav Nag, you can try either phono3py or ShengBTE but in both cases you have to calculate 3rd order force constant. So, a minimum computational facility is required for both. However in phono3py you can reduce computational cost by using cutoff-pair. Although some effect in the results may arises due to this.
@Abhinav Nag
The modified Debye-Callaway model can be used to calculate the thermal lattice conductivity. See, for example, DOI: 10.1016/j.jpcs.2022.111196
The modified Debye-Callaway model was implemented in the AICON2 program, one of the simplest tools for calculating lattice thermal conductivity.
Have a look into it,
AICON2: A program for calculating transport properties quickly and accurately.
Article AICON2: A program for calculating transport properties quick...
There are several software tools available that can be used to calculate phononic thermal conductivity. Here are some options you can consider:
These packages can be used in combination with Quantum Espresso to calculate the full thermal conductivity of materials. You may need to check the compatibility of these tools with your specific system and computational resources.
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