We present a first-principles study of the structural, electronic, magnetic, thermodynamic and thermoelectric properties of the layered rare-earth nickelates Ce 4 Ni 3 O 8 and Pr 4 Ni 3 O 8 using the generalized gradient approximation (GGA)-Perdew–Burke–Ernzerhof (PBE) functional, modified Becke-Johnson (mBJ) functional, density functional theory with Hubbard U correction (DFT+U) and DFT with relativistic spin–orbit coupling (DFT+SOC) methods. The inclusion of on-site Coulomb interaction is essential to capture strong Ni-3d and Ce/Pr-4f correlations, leading to stabilization of a ferromagnetic metallic ground state, verified through total energy comparisons with antiferromagnetic configurations. The low-energy electronic structure is dominated by Ni-3d–O-2p hybridized states, while the rare-earth 4f states remain largely localized and are mainly affected by spin–orbit coupling. Thermodynamic properties are evaluated within the quasi-harmonic Debye model, indicating good lattice stability. Thermoelectric transport calculations using BoltzTraP2 show that ZT increases from 0.01 at 300 K to 0.16 at 900 K, consistent with correlated metallic behaviour. These results highlight the role of electronic correlations and magnetism in governing transport in Ce 4 Ni 3 O 8 and Pr 4 Ni 3 O 8 .
Sengar et al. (Sun,) studied this question.