Atomistic simulation of defects in alkaline-earth fluorohalide crystals.

@article{Baetzold1987AtomisticSO,
  title={Atomistic simulation of defects in alkaline-earth fluorohalide crystals.},
  author={Baetzold},
  journal={Physical review. B, Condensed matter},
  year={1987},
  volume={36 17},
  pages={
          9182-9190
        }
}
  • Baetzold
  • Published in
    Physical review. B, Condensed…
    1987
  • Physics, Medicine
  • Defect properties of BaFBr, BaFCl, and SrFCl were calculated using the atomistic simulation technique. Two-body potentials were developed starting from potentials in related crystals or calculated by the electron-gas method and then fit to minimize strain in the equilibrium structure. Agreement of calculated elastic, dielectric, and cohesive properties with available experimental and theoretical data was reasonable. Generally, Frenkel energies for the larger-size halogen ion were less than for… CONTINUE READING

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