A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

The electrical, optical, and transport properties of double-ordered Bi2CrMO6 (M = Zn, Ni) perovskites were studied in detail in this paper. The full-potential linearized augmented plane-wave (FP-LAPW) method was used to perform the calculations. The Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential and the generalized gradient approximation (GGA-PBE) are employed. The lattice constants (a and c) of both the compounds accord well with the known theoretical data. Similarly, our elastic property estimates revealed mechanical stability and ductile behavior for the materials under consideration (because of B/G > 1.75), where B and G defined the bulk modulus and shear modulus. Optical characteristics are calculated and presented as a function of wavelength. The transmittance reaches 60% at visible light and infrared regions. On analyzing the thermoelectric properties from the Boltzmann semi-classical transport equation at room temperature, the figure of merit (ZT) approaches the benchmark value of 1. The power factor (PF) is calculated; the compound Bi2CrNiO6 has a large value of almost ∼1.2×1012W/mK2s\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\sim 1.2\times {10}^{12}{W}/{m}{{K}}^{2}{s}$$\end{document}.