A DFT study on phase transition, electronic structure, optical and electronic properties of PbTe

This study is about the FP-LAPW (Full Potential Linearized Augmented Plane Wave) method used for density functional theory (DFT) to study the structural phase transition of PbTe under pressure. Our results indicate that a structural transformation from NaCl to CsCl occurs at 13.9 GPa, which is in good compatibility with search observations. To determine the soil condition properties of the B1 crystalline structure, the total energy was found to be FUNCTION OF THE UNIT CELL VOLUME. The PBA-GGA exchange-correlation potential was utilized to evaluate the density of states, electronic band structure, and optical spectra. Novelty is we theoretically determined the second-order elastic constants, as well as thermo-mechanical properties of PbTe. Our computed results are in line with available theoretical and experimental data.