Abstract
The search for clean energy conversion technologies promotes the study of thermoelectric materials. In this paper, the electronic structure and thermoelectric properties of CaMnO3 doped with 17% V using first principles calculations and semi-classic Boltzmann theory on Ca site as well as Mn sites. The G-type AFM magnetic ordering is most stable among four types of magnetic ordering for CaMnO3 and V doped CaMnO3 a Mn site while FM ordering was found for V doped CaMnO3 at Ca site. The calculated partial density of states plot shows half metallic and metallic behavior for V doped at A site and B site respectively. Thermoelectric property calculations show that the magnitude of Seebeck coefficient decreased with V doping at both sites with V doping at Mn sites has the lowest magnitude of Seebeck coefficient. All samples show the negative Seebeck coefficient indicating n type behavior. The magnitude of conductivity increases with V doping with the highest magnitude belong to V doped at Mn site. The magnitude of thermal conductivity also increased with V doping at Mn site, but shows a reduction for V doping at Ca site. The figure of merit (ZT) for V doping at Ca site shows a significant improvement over intrinsic CaMnO3 at 0.14 at 1000 K. However, V doping at Mn site sample shows a reduction of ZT at 0.0028 for CaMnO3 at 1000 K which is much lower than CaMnO3 at 0.08.
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