Electronic structure of CaTiO₃ and thermoelectric property

Abstract

This study used Discrete Variational-Xα method of molecular orbital method. The purpose of this study is to calculate and analyze electronic structure of calcium titanate. We designed cluster model of B-site CaTiO₃ of perovskite structure, and calculated the replaced Ti of center atom with another transition metal. We edited energy gap, effective charge and partial density of states etc from the calculation result. The cluster model was confirmed by XPS for comparison of calculation data with experimental data. According to the edited result, we examined to p-type and n-type semiconductor from impurity level and energy gap, and calculated Seebeck coefficient for the item of thermoelectric property.