Role of the rare-earth doping on the multiferroic properties of BaTiO3: First-principles calculation

  title={Role of the rare-earth doping on the multiferroic properties of BaTiO3: First-principles calculation},
  author={A. P. Aslla-Quispe and Roberto H. Miwa and J. D. S. Guerra},
Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba1-xEuxO3) system for different europium (Eu) concentrations. For this study, the Projector Augmented Wave (PAW) method and a Perdew-Zunger (LSDA) approximation, which has been used for the exchange correlation energy, have been considered taking into account a supercell model. In this model, the spin polarization as well as the Hubbard’s… Expand
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