Computational prediction of Thermo-Elastic and charge carriers transport properties of Ba2MnReO6, Ba2NiReO6, and Sr2MnReO6 double Perovskite compounds

Abstract

The present work involves a computational investigation of the elastic, thermal, and thermoelectric characteristics of Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆ from the Double Perovskite family. The study verified the mechanical stability of the three compounds and investigated Young’s modulus, Poisson, bulk, and shear modulus in various stress orientations. We were also able to compute longitudinal, transverse, and average sound velocities (Vl, Vt, and Vm, in m/s), and the findings revealed that Sr₂MnReO₆ had a greater longitudinal velocity than the other two compounds. Thermodynamic characteristics revealed that Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆exhibit low lattice thermal conductivity (K_l) at medium temperatures, strong heat absorption, and a moderate coefficient of thermal expansion.The analysis of the electron and hole charge carriers’ transport characteristics revealed that, when doped with an electron concentration close to 10²⁰ cm⁻³, the two materials, Ba₂MnReO₆ and Sr₂MnReO₆, may have an excellent figure of merit surpassing 0.6 at temperatures over 600 K.