Shell model of BaTiO3 derived from ab-initio total energy calculations

  title={Shell model of BaTiO3 derived from ab-initio total energy calculations},
  author={Jason Vielma and Guenter Schneider},
  • Jason Vielma, Guenter Schneider
  • Published 2013
  • Physics
  • A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not as accurate as a shell model derived from experimental data. We have developed an isotropic shell model for BaTiO3 based on the PBEsol exchange-correlation functional [Perdew et al., Phys. Rev. Lett. 100, 136406 (2008)], which was specifically designed for… CONTINUE READING

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