In linear response formalism, is it necessary to use a supercell for phonon dispersion of Perovskite structured materials?

01 August 2022 1 767 Report

Normally in finite difference method, a large supercell gives good results for phonon dispersion. However, for linear response method, the primitive cell can be used.

Ekhlas Hameed

I think, you can use many optical materials for phonon dispersion. Supercell is good choice for dispersion in general, but can try it for Perovskite materials in special (first try to control its chemical stability )

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