A DFT Approach to Structural, Electronic, and Thermodynamic Properties of Binary Rare-earth Nitrides REN (RE = Pr & Nd)

In the present work, we apply density functional theory (DFT) with the PBE (Perdew–Burke–Ernzerhof) and WC (Wu–Cohen) exchange-correlation functionals using the generalized gradient approximation to investigate the structural, electronic, and thermodynamic properties of binary rare-earth nitrides REN (RE = Pr and Nd) compounds. Our computed structural parameters, such as equilibrium lattice constants, bond angles, and bond lengths, show excellent agreement with both experimental and previous theoretical results. The electronic properties of praseodymium and neodymium nitrides are examined through electronic band structure and density of states analyses. Additionally, we compute thermodynamic properties using the quasi-harmonic Debye model. This study provides a valuable basis for further experimental and theoretical exploration of the potential applications of these materials.