Abstract
AbstractLattice dynamics of TlH2PO4 crystal was simulated within the atomistic semi‐empirical approach in high‐temperature Pbcn and ferroelastic P21/b phases. Phonon dispersion relations, partial density of phonon states, dispersion of mean square displacements and isotropic temperature factors were calculated. Using both the lattice dynamics simulation and phenomenological Landau–Ginzburg analysis it was shown that the ferroelastic phase transition occurs due to the bilinear interaction between the soft B3g optical and transverse acoustic TAYZ phonon modes. The oxygen–hydrogen interactions within the shorter O1H1···O2 hydrogen bonds play the key role at the ferroelastic phase transition.
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