Optical properties of (Pb1-xMnxS)1-yFey materials from first-principles calculations

A theoretical study of the optical properties of Pb0.25Mn0.25S, Pb0.25Fe0.25S, Pb0.25Mn0.125Fe0.125S in the framework of the density functional theory using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers. The electronic structure of all lead/iron chalcogenides (LICs)is studied in the zircon-type structure. The DFT + U (Hubbard parameter) with U= 8 eV predicts an anti-ferromagnetic and nonmagnetic insulating ground states-at ambient conditions-for (Pb0.25Mn0.25S, Pb0.25Fe0.25S) and Pb0.25Mn0.125 Fe0.125S, respectively. The results show that these LICs can be good candidats for laser-host materials and indicate the possibility of a material design to optimize this kind of materials. The rare-earth ion-doped crystals could enhance the laser performances and improve the isolation characteristic of the optical isolators.