Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces.

@article{Levchenko2008InfluenceOF,
  title={Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces.},
  author={Sergey V. Levchenko and Andrew M Rappe},
  journal={Physical review letters},
  year={2008},
  volume={100 25},
  pages={256101}
}
We present a first-principles density functional theory study predicting the relative thermodynamic stability of ferroelectric lithium niobate (LiNbO3) (0001) surfaces of different stoichiometry. We predict that the equilibrium stoichiometries are different for the positively and negatively polarized LiNbO3 surfaces under the same conditions. Based on the modern theory of polarization, we demonstrate how a simple ionic model can be used to calculate surface charges for ferroelectric surfaces… CONTINUE READING

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