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

Ab-initio spin-polarized Density Functional Theory plusU is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba1-xEuxO3) system for different Europium concentrations. 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. The spin polarization as well as the Hubbard's potential have been used for the correction of the electron-electron Coulomb interactions in the rare-earth ions partially filled f-orbitals. The electronic bands-structure reveals that the bandgap energy as well as the dielectric properties decreases with the increase of the doping concentration. The modern theory of polarization also shows that the spontaneous electric polarization increases with the increase of the Europium content, whereas the states-density reveals ferromagnetic characteristics (with non-zero total magnetization), without an applied magnetic field, for the Ba1-xEuxO3 system.

Automated summary

In this study, ab-initio spin-polarized Density Functional Theory plus U was used to investigate the electronic and magnetic properties of doped barium titanate with different Europium concentrations. The results show that the bandgap energy and dielectric properties decrease with increasing doping concentration, while the spontaneous electric polarization increases.