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, Pb-0.25 Mn-0.125 Fe0.125S 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 Pb0.25Mn0.125Fe0.125S, 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. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.