<scp>DFT</scp> simulations reveal the structural, mechanical, electronic, magnetic, and transport attributes of the novel <scp> CeMO ₃ </scp> (M = Ag, W)

Abstract This work explores the fundamental physical properties of CeAgO 3 and CeWO 3 perovskite materials using advanced computational methods. To investigate structural aspects, the Generalized Gradient Approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) formulation was used, while electronic and transport behaviors were examined using the modified Becke–Johnson potential (TB‐mBJ). Mechanical stability was assessed by evaluating the elastic constants, confirming the robustness of both compounds. The analysis of electronic band structures and density of states revealed a metallic nature for these oxides. Furthermore, magnetic studies indicated appreciable magnetic moments in both CeAgO 3 and CeWO 3 . Importantly, thermoelectric performance analysis highlighted a high‐power factor, underscoring the strong potential of these compounds in energy conversion technologies.