Structure, electronic and magneto-elastic properties of rare earth nitrides Ln3NIn (Ln = Nd, Pm, Sm, Eu, Gd, Tb) anti-perovskites

Electronic structure and magneto-elastic characteristics of lanthanide nitrides Ln₃NIn (Ln = Nd-Tb) are explored by DFT. The structural reported data are reliable with the experimental outcomes and the observed structural characteristics drop from Nd to Tb due to the small atomic radii of Tb compare to Nd. Electrical resistivity and electronic characteristics demonstrate that all the investigated compounds are metallic. The resistivity at 300 K emphasizes that they are effective conductors. These compounds are ideal for situation where large acting load are expected such as implants that bear a disproportionate amount of weight as endoprostheses for hip, knee and as screw, nails and plates, especially when structural materials need to have sufficient bending fatigue strength for skeletal reconstruction. These compounds are antiferromagnetic and their Neel temperatures are 18, 15, 39, 45, 27, and 33 K, respectively. These compounds might be therefore feasible for magnetic cloaking and storage technologies.