Dear all,
I am doing some calculations on the phase transition induced by lattice
instability. With increasing pressures, I found that a Raman active phonon
softens to zero, the same as behaviors in the ferroelectricity. An elastic
instability also appears upon compression, signaled by a sound velocity
going to zero. However, the former extremely precedes the latter, thus I
conclude that the phase transition is driven by the phonon instability. Is it
right? If true, how to search for the stable high pressure phase through the
eigenvectors of the unstable mode?
Any reply will be appreciated.
Lijun Zhang
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Mp3???-???????
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