Development of shell model potential for molecular dynamics for PbTiO₃ by fitting first principles results

  • Sepliarsky M
  • Cohen R
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Atomistic potentials are desirable for studying the dynamics and effects of temperature on electromechanical properties of piezoelectrics. We development a shell model to study PbTiO/sub 3/, which is an important component in many piezoelectric solid solutions. With parameters completely adjusted to available first principle calculations, the model describes the temperature behavior of the system in good agreement with experiments. At P=0, however, the potential gives a antiferrodistortive instability, which coexists with the ferroelectric distortion. The instability disappears at a pressure of 0.5 GPa

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  • M. Sepliarsky

  • R. E. Cohen

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