The Electronic and Ferroelectric Properties in Strontium and Zirconium Doped BaTiO3 from First-Principles Calculations

Abstract

The structure, electronic and ferroelectric properties of BSZT were investigated based on first-principles calculations. The result of relaxation structure and two-dimensional charge density indicates that the tetragonal crystalline structure is distorted after Sr and Zr doping. The double-well curve fits well with the phenomenological Landau-Devonshire theory. Moreover, the smaller Zr ion displacement leads to a lower spontaneous polarization of BSZT than the original BaTiO3. The hybridization between the 3d states of Ti and the 2p states of O, and the hybridization between the 4d states of Zr and the 2p states of O are observed in the density of states, which is the reason for the ferroelectricity of BSZT materials.