Effect of Pm element doping on thermoelectric Ca₁-𝑥Pm𝑥MnO₃ where X=0%, 0.083%, 0.167%

Abstract

The structure of CaMnO₃ is the orthorhombic perovskite has been studied at range of temperature 300K to 1000K. It shows that the thermoelectric properties of CaMnO3₃ is semiconductor. In this research, theoretical study with 0%, 0.083% and 0.167% doped of Promethium were analysed to evaluate the thermoelectric properties. Density Functional Theory is the calculation that used to all compound with computational method by using Quantum Espresso Program. All the compounds were found that the rhombohedral is the stable crystal structure compared to parent compound. Stabilization structure of new compound was be created by the lowest total energy. After doped with 0.083% and 0.167% of Promethium atom, the properties of parent compound was change such as Seebeck coefficient (μV/K), electrical conductivity (1/Ωms), thermal conductivity (κ/WK-1m-1) and power factor. At 1000K, the highest ZT of the compound when doped with 0.167% of Pm which is 0.27.