Abstract
Lattice dynamics simulation ofTlH2PO4 andTlD2PO4 crystals was performed within the semi-phenomenological atomistic model in the high temperatureP 21/b 2/c 21/n structural phase. Combining the results of phenomenological Landau–Ginzburg theory andlattice dynamics simulation, it was shown that the ferroelastic phase transition inTlH2PO4 occurs due to the bilinear interaction between the softB3g opticand B1u acoustic modes. According to our simulation, the hydrogenH1 atoms placed on the shorter hydrogen bonds play the key role in the ferroelastic phase transition inTlH2PO4, whereasthe D2 atoms located on the longer hydrogen bonds exert the main effect on the antiferroelectric phase transitionin TlD2PO4 crystal.
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