Questions tagged [lattice-dynamics]

Questions related to the lattice dynamics of solids.

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15
votes
2answers
446 views

How to deduce phase transitions from a phonon calculation?

I came across the concept of using phonons to establish a material's dynamical stability, based on whether or not imaginary frequencies are present in its phonon band structure. What I am struggling ...
11
votes
2answers
87 views

Can we do anything to reduce the number of displacements in a frozen phonon lattice dynamics study?

I realize that the more ordered the supercell is, the lower the number of displacements. Perhaps, we could say the same with respect to symmetry. Is there anything that can be done to reduce the ...
17
votes
1answer
146 views

What do phonon dispersion (or lattice dynamics) studies include?

I use the codes phonopy and phonopy-qha for phonon dispersion studies. phonopy-qha gives ...