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

We investigated the magnetic and thermoelectric properties of REMoN3 (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, SmMoN3 possesses a large magnetic moment, which is suitable for applications such as memory devices and sensors. Interestingly, all these perovskites display ferromagnetic behavior except CeMoN3, which exhibits an antiferromagnetic nature. Furthermore, our analysis indicates n-type thermoelectric behavior in all these materials. The compound, namely PrMoN3, exhibits a high figure of merit among REMoN3, which can be improved by modifying the lattice sites.