Mechanical, electronic, and optoelectronic properties of RE3+MoN3 (RE3+=La, Ce, Nd, Pr, Sm) perovskites

The electronic structure, mechanical, and optical properties of RE3+MoN3 (RE3+ = La, Ce, Pr, Nd, Sm) perovskites were calculated by the Full Potential method (FP‐LAPW) based on density functional theory. The unit cell structure (space group Pm3¯m) was optimized using the PBE‐GGA functional. Furthermore, the calculated tolerance factor is found in the permissible range for a cubic perovskite. Elastic properties of these compounds confirm the mechanical stability, anisotropic, ductile, metallic, stiffer, and rigid nature. The electronic structure calculations were then performed using the mBJ functional followed by hybrid functional & Hubbard correction U. The electron charge density plots revealed ionic and covalent bonding in RE3+MoN3. The total density of states and band structure calculations display metallic behavior for the RE3+MoN3 compounds. Maximum refractive index (4.8), reflectivity (.72), and optical conductivity (8.21) were obtained for LaMoN3 perovskites. Different optical properties have been calculated; therefore, we anticipate the identification of highly useful optoelectronic applications.