Investigation of Iron-based double perovskite oxides on the magnetic phase stability, mechanical, electronic and optical properties via first-principles calculation

The main goal of the present work is to obtain report on the magnetic phase stability, mechanical, electronic and optical properties of double perovskite oxides Pb2FeMO6 (M = Mo, Re and W) by employing the ab-initio plane-wave method, based on the density functional theory (DFT). The exchange-correlation (XC) energy of electrons was treated using the Perdew-Burke-Ernzerhof parametrization. The ground-state electronic properties for different magnetic configurations were calculated. The formation enthalpies has been evaluated in order to determinate the stability of our compounds. The independent elastic constants and the related mechanical properties are investigated. The electronic structure calculation reveal the half-metallic ferrimagnets (FiM-HM) for all investigated compounds. The optical constants as the dielectric function, refractive index, optical reflectivity and absorption coefficient were calculated and discussed in detail. Therefore, our compounds are identified as potential candidates for spintronic applications and high performance electronic devices. (C) 2017 Elsevier B.V. All rights reserved.