Abstract
Interatomic potentials are determined in the framework of the nonlinear oxygen polarizability model to describe the structural behavior of KNbO3 and BaTiO3 as a function of temperature. To this purpose, the adiabatic potential is evaluated for different ferroelectric distortions and the model potential parameters are improved by comparing with total energies from full-potential LMTO calculations. Phonon dispersion curves are computed to test if the model reproduces the pronounced two-dimensional character instabilities found by first-principles lattice dynamics using a linear response approach. Finally, the phase diagram for KNbO3 is obtained through a constant-pressure molecular dynamics simulation.
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Tinte, S., Sepliarsky, M., Stachiotti, M. et al. Modelling of the phase transitions sequence in KNbO3 and BaTiO3 . Zeitschrift für Physik B Condensed Matter 104, 721–724 (1997). https://doi.org/10.1007/s002570050515
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DOI: https://doi.org/10.1007/s002570050515