I have prepared CoFe2O4 and Zn-doped CoFe2O4 nanoparticles. For there materials how to study the role of anharmonic phonons using DFT simulation studies? Is it possible study using computers what we regularly use?
You have to be more specific about what you mean by 'study' - what physical aspect do you intend to study? For orientation, you may wish to consult [1].
[1] S Narasimhan, and D Vanderbilt, Phys. Rev. B 43, 4541(R) (1991).
Article Anharmonic self-energies of phonons in silicon
As Dr. Kislyakov has said, I too believe that you meant anharmonic decay of phonons rather than anharmonic phonons. Maybe you can check for the Klemens or Ridley mechanism by searching for the decay centers of LO phonons in the dispersion curve. You can use the following paper for reference.
Article Anharmonic Decay of Optical Phonons
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