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

• Published in: Materials chemistry and physics 2017-06, Vol.193, p.453-469
• Main Authors: Rached, H., Bendaoudia, S., Rached, D.
• Format: Article
• Language: English
• Subjects: Absorptivity; Constants; Density; Density functional theory; Double perovskite; Elastic properties; Electronic devices; Electronic properties; Electronic structure; Electrons; Enthalpy; Ferrimagnetism; Ferrimagnets; First-principle calculation; Iron; Magnetic fields; Magnetic materials; Magnetic properties; Mathematical analysis; Mechanical properties; Optical properties; Oxide materials; Parameterization; Phase stability; Refractivity; Spintronic application; Stability analysis; Studies
• ISSN: 0254-0584; 1879-3312
• DOI: 10.1016/j.matchemphys.2017.03.006

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. •Based on the DFT calculation, the Pb2FeMO6 (M = Mo, Re and W) compounds have been investigated.•The ground-state properties are predicted.•The mechanical properties reveals that these compounds are stable against any elastic deformations.•The electronic structures reveals the half-metallic ferrimagnets (FiM-HM) for all investigated compounds.