Probing Mechanical, Thermoelectric, and Magnetic Properties of ACr2O4 (A = Hg, Cd) Spinel Oxides for Energy Storage Applications

Abstract

DFT calculations are employed to examine the half-metallic, thermoelectric, as well as electronics properties of Cr-based spinels ACr2O4 (A = Hg, Cd). The structural and elastic properties are calculated using the PBEsol-GGA, a modified Perdew–Burke–Ernzerhof plus generalized gradient approach (mBJ + GGA). The modified-Becke Johnson (mBJ) potential is also employed to examine the electronics and thermoelectric properties. In the ferromagnetic (FM) phase, the stability of the structures is validated through energy differences calculations among the ferromagnetic (FM) and non-magnetic (NM) periods. Additionally, the Chopin technique is used to examine in detail the elastic properties. The 2p-states of chalcogenide and the 3d-states of Cr atoms, which result in significant Fermi-level hybridization, provide the total magnetic moments. Furthermore, it is found that the examined spinels may be employed potentially in thermoelectric devices by looking into transport characteristics like the power factor, Seebeck coefficient, and thermal and electrical conductance.