Theoretical Analysis of the Substitutable Metal on the Thermoelectric Performance of CaMnO₃

Abstract

The crystal structure and electronic structure of Ca_0.8M_0.2MnO₃ (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 Ca_0.8Bi_0.2MnO₃ exhibited better thermoelectric performance and clearly showed concurrence between theoretical analysis and experimental data.

Keywords:

• Theoretical analysis thermoelectric properties
• Ca_0.8M_0.2MnO₃ (M = Cu Ag and Bi) materials
• thermoelectric properties calculation