We investigate the dynamical stability of a given material by performing self-consistent ab initio lattice dynamics (SCAILD) simulations. We also develop models which aim for an accurate evaluation of the free energy as a function of temperature. By taking electron-phonon coupling mechanisms into account, we also use this approach in order to predict superconducting transition temperatures.
- Souvatzis et al., Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory Phys. Rev. Lett. 100, 095901 (2008).
- Souvatzis and Rudin, Dynamical stabilization of cubic ZrO2 by phonon-phonon interactions: Ab initio calculations Phys. Rev. B 78, 184304 (2008).
- Bozin, Malliakas, Souvatzis, et al Entropically Stabilized Local Dipole Formation in Lead Chalcogenides Science, 330,1660- 1663 (2010).