Abstract
The crystal structure and electronic structure of Ca0.8M0.2MnO3 (M = Cu, Ag, and Bi) materials were simulated by DV-Xα method and Maxwell-Boltzmann distribution to evaluate the electrical resistivity and Seebeck coefficient. The lattice thermal conductivity was calculated by the classical molecular dynamics (MD) method. I was found that the crystal structure of these materials based on a framework of corner-sharing orthorhombic system. The Seebeck coefficient of materials increases with temperature. The electrical resistivity and thermal conductivity decreases with temperature and substituted metal for Ca site. The Ca0.8Bi0.2MnO3 exhibited better thermoelectric performance and clearly showed concurrence between theoretical analysis and experimental data.