URL details: eamonnmurray.gitlab.io/publication/coupling-between-acoustic/
URL title:
Coupling between acoustic and soft transverse optical phonons leads to negative thermal expansion of GeTe near the ferroelectric
URL description:
GeTe is a well-known ferroelectric and thermoelectric material that undergoes a structural phase transition from a rhombohedral to the rocksalt structure at ∼600–700 K. We present a first-principles approach to calculate the thermal expansion of GeTe in the rhombohedral phase up to the Curie temperature. We find the minimum of the Helmholtz free energy with respect to the structural parameters, including the internal atomic displacement, in a manner similar to the traditional Grüneisen theory, explicitly ac
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