Thermoelectric, optoelectronic, and magnetic properties of Pb₂CoWO₆ double perovskite in the cubic phase: using DFT + U via spin–orbit coupling

An orderly investigation concerning the magnetic stability, electronic, optical, and thermoelectric properties of the double perovskite Pb₂CoWO₆ compound, applying the precise full-potential linearized augmented plane wave (FP-LAPW) technique founded on density functional theory. The exchange and correlation potentials were treated using the Perdew and Ernzerhof generalized gradient approximation (GGA-PBE), GGA + U (U is the Coulomb interaction parameter), and GGA + U combined with the spin–orbit coupling. The ferrimagnetic phase offers significant level of stability compared to other magnetic state. The investigated compound is half-metal with bandgap energy 1.027 eV for GGA and 0.88 eV for GGA + U. A thorough examination of the effects spin–orbit interaction on the electronic structure contributed to the reduction of these values to 0.405 eV. The measured magnetic moment of Pb₂CoWO₆ is connected with Co atom. The linear optical functions dependent on the frequency and energy, while the results were determined for an extensive range of photon energy that go up to 14 eV. The Boltzmann transport model was implemented to evaluate the fundamental thermoelectric property’s parameters dependence on temperature and concentration charge carrier. Our calculations demonstrate that the examined substance exhibits p-type conduction and a substantial thermopower with all estimates. The Pb₂CoWO₆ compound is beneficial for thermoelectric applications.