Magnetic and thermoelectric properties of REMoN3 (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study

Abstract We investigated the magnetic and thermoelectric properties of RE MoN 3 ( RE = La, Ce, Pr, Nd, Sm) perovskites using the full potential linearized augmented plane wave (FP‐LAPW) method. To overcome the problem of underestimation of electronic interaction, we employed the DFT + U approach to accurately map the electronic structure of these compounds. Our study shows an increasing trend in the magnetic moments with the increasing number of unpaired electrons in RE . Among these compounds, SmMoN 3 possesses a large magnetic moment, which is suitable for applications such as memory devices and sensors. Interestingly, all these perovskites display ferromagnetic behavior except CeMoN 3 , which exhibits an antiferromagnetic nature. Furthermore, our analysis indicates n‐type thermoelectric behavior in all these materials. The compound, namely PrMoN 3 , exhibits a high figure of merit among RE MoN 3 , which can be improved by modifying the lattice sites.