ELECTRONIC STRUCTURE OF BISMUTH TITANATE-BASE FILMS Bi_4-xLn_xTi₃O₁₂ DEPENDENCE ON SUBSTITUTION ATOM

ABSTRACT

Electronic structures and chemical bonding were investigated on Bi₄Ti₃O₁₂ substituted with lanthanides, such as La, Ce, Pr, and Nd for Bi, using the discrete variational Xα method. Also, we investigated the effect of substitution atom on net charge and overlap population, which is related to the dielectric constant. We found that the net charge and overlap population were dependent on the substitution atom. We concluded that dielectric constant increases as the atomic number of substitution atom increases.

Keywords:

• BLnT
• electronic structure
• DV-Xα
• chemical bonding
• dielectric constant